From 2ef1ff5774e44306f31034512ee5db972dfbd4c7 Mon Sep 17 00:00:00 2001
From: David Mobley <dmobley@gmail.com>
Date: Wed, 13 Feb 2019 15:00:15 -0800
Subject: [PATCH 1/3] Fix human error in order of sigma/epsilon for polar
 hydrogens.

---
 openforcefield/data/forcefield/smirnoff99Frosst.offxml      | 2 +-
 utilities/convert_frosst/smirnoff99Frosst.offxml            | 2 +-
 utilities/convert_frosst/smirnoffishFrcmod.parm99Frosst.txt | 2 +-
 utilities/convert_frosst/template.offxml                    | 2 +-
 4 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/openforcefield/data/forcefield/smirnoff99Frosst.offxml b/openforcefield/data/forcefield/smirnoff99Frosst.offxml
index d35ceb0c3..4e3f96e72 100755
--- a/openforcefield/data/forcefield/smirnoff99Frosst.offxml
+++ b/openforcefield/data/forcefield/smirnoff99Frosst.offxml
@@ -312,7 +312,7 @@
     <Atom smirks="[#1:1]-[#6X3](~[#7,#8,#9,#16,#17,#35])~[#7,#8,#9,#16,#17,#35]" epsilon="0.0150" id="n9" rmin_half="1.3590"/>
     <Atom smirks="[#1:1]-[#6X2]" epsilon="0.0150" id="n10" rmin_half="1.4590"/>
     <Atom smirks="[#1:1]-[#7]" epsilon="0.0157" id="n11" rmin_half="0.6000"/>
-    <Atom smirks="[#1:1]-[#8]" epsilon="0.3000" id="n12" rmin_half="5.27e-05"/>
+    <Atom smirks="[#1:1]-[#8]" epsilon="5.27e-05" id="n12" rmin_half="0.3000"/>
     <Atom smirks="[#1:1]-[#16]" epsilon="0.0157" id="n13" rmin_half="0.6000"/>
     <Atom smirks="[#6:1]" epsilon="0.0860" id="n14" rmin_half="1.9080"/>
     <Atom smirks="[#6X2:1]" epsilon="0.2100" id="n15" rmin_half="1.9080"/>
diff --git a/utilities/convert_frosst/smirnoff99Frosst.offxml b/utilities/convert_frosst/smirnoff99Frosst.offxml
index d35ceb0c3..4e3f96e72 100755
--- a/utilities/convert_frosst/smirnoff99Frosst.offxml
+++ b/utilities/convert_frosst/smirnoff99Frosst.offxml
@@ -312,7 +312,7 @@
     <Atom smirks="[#1:1]-[#6X3](~[#7,#8,#9,#16,#17,#35])~[#7,#8,#9,#16,#17,#35]" epsilon="0.0150" id="n9" rmin_half="1.3590"/>
     <Atom smirks="[#1:1]-[#6X2]" epsilon="0.0150" id="n10" rmin_half="1.4590"/>
     <Atom smirks="[#1:1]-[#7]" epsilon="0.0157" id="n11" rmin_half="0.6000"/>
-    <Atom smirks="[#1:1]-[#8]" epsilon="0.3000" id="n12" rmin_half="5.27e-05"/>
+    <Atom smirks="[#1:1]-[#8]" epsilon="5.27e-05" id="n12" rmin_half="0.3000"/>
     <Atom smirks="[#1:1]-[#16]" epsilon="0.0157" id="n13" rmin_half="0.6000"/>
     <Atom smirks="[#6:1]" epsilon="0.0860" id="n14" rmin_half="1.9080"/>
     <Atom smirks="[#6X2:1]" epsilon="0.2100" id="n15" rmin_half="1.9080"/>
diff --git a/utilities/convert_frosst/smirnoffishFrcmod.parm99Frosst.txt b/utilities/convert_frosst/smirnoffishFrcmod.parm99Frosst.txt
index 93af20b38..ab4c9f8e9 100755
--- a/utilities/convert_frosst/smirnoffishFrcmod.parm99Frosst.txt
+++ b/utilities/convert_frosst/smirnoffishFrcmod.parm99Frosst.txt
@@ -32,7 +32,7 @@ NONBON
 [#1:1]-[#6X3](~[#7,#8,#9,#16,#17,#35])~[#7,#8,#9,#16,#17,#35]  1.3590  0.0150  parm99 H5 Spellmeyer, two electrowithdr. neighbor
 [#1:1]-[#6X2]    1.4590  0.0150  parm99 HZ H bonded to sp C (Howard et al JCC 16)
 [#1:1]-[#7]      0.6000  0.0157  parm99 H
-[#1:1]-[#8]      5.27e-05  0.3000  SMIRNOFF HO Mobley et al. 2018
+[#1:1]-[#8]      0.3000  5.27e-05  SMIRNOFF HO Mobley et al. 2018
 [#1:1]-[#16]     0.6000  0.0157  parm99 HS
 # carbon
 [#6:1]           1.9080  0.0860  parm99 generic Spellmeyer
diff --git a/utilities/convert_frosst/template.offxml b/utilities/convert_frosst/template.offxml
index 12d43e3a8..7016e626c 100755
--- a/utilities/convert_frosst/template.offxml
+++ b/utilities/convert_frosst/template.offxml
@@ -3,7 +3,7 @@
 <SMIRNOFF version="0.1" aromaticity_model="OEAroModel_MDL">
 
 <!-- SMIRNOFF (SMIRKS Native Open Force Field) template file -->
-<Date>Date: Feb. 27, 2018</Date>
+<Date>Date: Dec. 12, 2018</Date>
 <Author>C. I. Bayly, OpenEye/UC Irvine; C. C. Bannan, UC Irvine; D. L. Mobley, UC Irvine</Author>
   <!-- This file is meant for processing via openforcefield.typing.engines.smirnoff -->
 

From 893bbb5fe20e7c02166a27f97573be9909da9118 Mon Sep 17 00:00:00 2001
From: bannanc <bannanc@uci.edu>
Date: Thu, 14 Feb 2019 12:16:54 -0500
Subject: [PATCH 2/3] add date to new smirnoff changes

---
 .../convert_frosst/smirnoff99Frosst.offxml    | 126 +++++++++---------
 .../smirnoffishFrcmod.parm99Frosst.txt        |   3 +-
 2 files changed, 65 insertions(+), 64 deletions(-)

diff --git a/utilities/convert_frosst/smirnoff99Frosst.offxml b/utilities/convert_frosst/smirnoff99Frosst.offxml
index 4e3f96e72..2c44c46d6 100755
--- a/utilities/convert_frosst/smirnoff99Frosst.offxml
+++ b/utilities/convert_frosst/smirnoff99Frosst.offxml
@@ -1,7 +1,7 @@
 <?xml version='1.0' encoding='ASCII'?>
 <SMIRNOFF version="0.1" aromaticity_model="OEAroModel_MDL">
   <!-- SMIRNOFF (SMIRKS Native Open Force Field) template file -->
-  <Date>Date: Dec. 12, 2018</Date>
+  <Date>Date: Feb. 14, 2019</Date>
   <Author>C. I. Bayly, OpenEye/UC Irvine; C. C. Bannan, UC Irvine; D. L. Mobley, UC Irvine</Author>
   <!-- This file is meant for processing via openforcefield.typing.engines.smirnoff -->
   <!-- WARNING: AMBER functional forms drop the factor of 2 in the bond energy term, so cross-comparing this file with a corresponding .frcmod file, it will appear that the values here are twice as large as they should be. -->
@@ -141,75 +141,75 @@
     <Improper smirks="[*:1]~[#7X3$(*~[#6X3]):2](~[*:3])~[*:4]" id="i3" k1="1.0" periodicity1="2" phase1="180."/>
     <Improper smirks="[*:1]~[#6X3:2](=[#7X2,#7X3+1:3])~[#7:4]" id="i4" k1="10.5" periodicity1="2" phase1="180."/>
     <Proper smirks="[*:1]-[#6X4:2]-[#6X4:3]-[*:4]" id="t1" idivf1="1" k1="0.156" periodicity1="3" phase1="0.0"/>
-    <Proper smirks="[#6X4:1]-[#6X4:2]-[#6X4:3]-[#6X4:4]" id="t2" idivf1="1" k1="0.180" periodicity1="3" phase1="0.0" periodicity2="2" phase2="180.0" idivf2="1" k2="0.250" periodicity3="1" phase3="180.0" idivf3="1" k3="0.200"/>
+    <Proper smirks="[#6X4:1]-[#6X4:2]-[#6X4:3]-[#6X4:4]" id="t2" idivf1="1" k1="0.180" periodicity1="3" phase1="0.0" phase2="180.0" k2="0.250" periodicity2="2" idivf2="1" k3="0.200" periodicity3="1" idivf3="1" phase3="180.0"/>
     <Proper smirks="[#1:1]-[#6X4:2]-[#6X4:3]-[#1:4]" id="t3" idivf1="1" k1="0.150" periodicity1="3" phase1="0.0"/>
     <Proper smirks="[#1:1]-[#6X4:2]-[#6X4:3]-[#6X4:4]" id="t4" idivf1="1" k1="0.160" periodicity1="3" phase1="0.0"/>
-    <Proper smirks="[#8X2:1]-[#6X4:2]-[#6X4:3]-[#8X2:4]" id="t5" idivf1="1" k1="0.144" periodicity1="3" phase1="0.0" periodicity2="2" phase2="0.0" idivf2="1" k2="1.175"/>
-    <Proper smirks="[#9:1]-[#6X4:2]-[#6X4:3]-[#9:4]" id="t6" idivf1="1" k1="0.000" periodicity1="3" phase1="0.0" periodicity2="1" phase2="180.0" idivf2="1" k2="1.200"/>
-    <Proper smirks="[#17:1]-[#6X4:2]-[#6X4:3]-[#17:4]" id="t7" idivf1="1" k1="0.000" periodicity1="3" phase1="0.0" periodicity2="1" phase2="180.0" idivf2="1" k2="0.450"/>
-    <Proper smirks="[#35:1]-[#6X4:2]-[#6X4:3]-[#35:4]" id="t8" idivf1="1" k1="0.000" periodicity1="3" phase1="0.0" periodicity2="1" phase2="180.0" idivf2="1" k2="0.000"/>
-    <Proper smirks="[#1:1]-[#6X4:2]-[#6X4:3]-[#8X2:4]" id="t9" idivf1="1" k1="0.000" periodicity1="3" phase1="0.0" periodicity2="1" phase2="0.0" idivf2="1" k2="0.250"/>
-    <Proper smirks="[#1:1]-[#6X4:2]-[#6X4:3]-[#9:4]" id="t10" idivf1="1" k1="0.000" periodicity1="3" phase1="0.0" periodicity2="1" phase2="0.0" idivf2="1" k2="0.190"/>
-    <Proper smirks="[#1:1]-[#6X4:2]-[#6X4:3]-[#17:4]" id="t11" idivf1="1" k1="0.000" periodicity1="3" phase1="0.0" periodicity2="1" phase2="0.0" idivf2="1" k2="0.250"/>
-    <Proper smirks="[#1:1]-[#6X4:2]-[#6X4:3]-[#35:4]" id="t12" idivf1="1" k1="0.000" periodicity1="3" phase1="0.0" periodicity2="1" phase2="0.0" idivf2="1" k2="0.550"/>
+    <Proper smirks="[#8X2:1]-[#6X4:2]-[#6X4:3]-[#8X2:4]" id="t5" idivf1="1" k1="0.144" periodicity1="3" phase1="0.0" phase2="0.0" k2="1.175" periodicity2="2" idivf2="1"/>
+    <Proper smirks="[#9:1]-[#6X4:2]-[#6X4:3]-[#9:4]" id="t6" idivf1="1" k1="0.000" periodicity1="3" phase1="0.0" phase2="180.0" k2="1.200" periodicity2="1" idivf2="1"/>
+    <Proper smirks="[#17:1]-[#6X4:2]-[#6X4:3]-[#17:4]" id="t7" idivf1="1" k1="0.000" periodicity1="3" phase1="0.0" phase2="180.0" k2="0.450" periodicity2="1" idivf2="1"/>
+    <Proper smirks="[#35:1]-[#6X4:2]-[#6X4:3]-[#35:4]" id="t8" idivf1="1" k1="0.000" periodicity1="3" phase1="0.0" phase2="180.0" k2="0.000" periodicity2="1" idivf2="1"/>
+    <Proper smirks="[#1:1]-[#6X4:2]-[#6X4:3]-[#8X2:4]" id="t9" idivf1="1" k1="0.000" periodicity1="3" phase1="0.0" phase2="0.0" k2="0.250" periodicity2="1" idivf2="1"/>
+    <Proper smirks="[#1:1]-[#6X4:2]-[#6X4:3]-[#9:4]" id="t10" idivf1="1" k1="0.000" periodicity1="3" phase1="0.0" phase2="0.0" k2="0.190" periodicity2="1" idivf2="1"/>
+    <Proper smirks="[#1:1]-[#6X4:2]-[#6X4:3]-[#17:4]" id="t11" idivf1="1" k1="0.000" periodicity1="3" phase1="0.0" phase2="0.0" k2="0.250" periodicity2="1" idivf2="1"/>
+    <Proper smirks="[#1:1]-[#6X4:2]-[#6X4:3]-[#35:4]" id="t12" idivf1="1" k1="0.000" periodicity1="3" phase1="0.0" phase2="0.0" k2="0.550" periodicity2="1" idivf2="1"/>
     <Proper smirks="[*:1]-[#6X4:2]-[#6X4;r3:3]-[*:4]" id="t13" idivf1="1" k1="0.000" periodicity1="1" phase1="0.0"/>
     <Proper smirks="[*:1]-[#6X4:2]-[#6X4;r3:3]-[#6X4;r3:4]" id="t14" idivf1="1" k1="1.0" periodicity1="3" phase1="0.0"/>
     <Proper smirks="[*:1]-[#6X4;r3:2]-@[#6X4;r3:3]-[*:4]" id="t15" idivf1="1" k1="0.000" periodicity1="2" phase1="0.0"/>
-    <Proper smirks="[#6X4;r3:1]-[#6X4;r3:2]-[#6X4;r3:3]-[*:4]" id="t16" idivf1="1" k1="3.000" periodicity1="2" phase1="0.0" periodicity2="1" phase2="0.0" idivf2="1" k2="2.700"/>
+    <Proper smirks="[#6X4;r3:1]-[#6X4;r3:2]-[#6X4;r3:3]-[*:4]" id="t16" idivf1="1" k1="3.000" periodicity1="2" phase1="0.0" phase2="0.0" k2="2.700" periodicity2="1" idivf2="1"/>
     <Proper smirks="[*:1]~[#6X3:2]-[#6X4:3]-[*:4]" id="t17" idivf1="1" k1="0.000" periodicity1="3" phase1="0.0"/>
-    <Proper smirks="[#1:1]-[#6X4:2]-[#6X3:3]=[#8X1:4]" id="t18" idivf1="1" k1="0.800" periodicity1="1" phase1="0.0" periodicity2="2" phase2="0.0" idivf2="1" k2="0.000" periodicity3="3" phase3="180.0" idivf3="1" k3="0.080"/>
-    <Proper smirks="[#1:1]-[#6X4:2]-[#6X3:3]=[#6X3:4]" id="t19" idivf1="1" k1="0.380" periodicity1="3" phase1="180.0" periodicity2="1" phase2="0.0" idivf2="1" k2="1.150" periodicity3="3" phase3="180.0" idivf3="1" k3="1.000"/>
+    <Proper smirks="[#1:1]-[#6X4:2]-[#6X3:3]=[#8X1:4]" id="t18" idivf1="1" k1="0.800" periodicity1="1" phase1="0.0" phase2="0.0" k2="0.000" periodicity2="2" idivf2="1" k3="0.080" periodicity3="3" idivf3="1" phase3="180.0"/>
+    <Proper smirks="[#1:1]-[#6X4:2]-[#6X3:3]=[#6X3:4]" id="t19" idivf1="1" k1="0.380" periodicity1="3" phase1="180.0" phase2="0.0" k2="1.150" periodicity2="1" idivf2="1" k3="1.000" periodicity3="3" idivf3="1" phase3="180.0"/>
     <Proper smirks="[*:1]-[#6X4:2]-[#6X3:3]=[*:4]" id="t20" idivf1="1" k1="0.000" periodicity1="2" phase1="0.0"/>
-    <Proper smirks="[#6X3:1]-[#6X4:2]-[#6X3:3]=[#6X3:4]" id="t21" idivf1="1" k1="0.450" periodicity1="3" phase1="0.0" periodicity2="2" phase2="180.0" idivf2="1" k2="0.250"/>
-    <Proper smirks="[#7X3:1]-[#6X4:2]-[#6X3:3]-[#7X3:4]" id="t22" idivf1="1" k1="1.700" periodicity1="1" phase1="180.0" periodicity2="2" phase2="180.0" idivf2="1" k2="2.000"/>
-    <Proper smirks="[#6X4:1]-[#6X4:2]-[#6X3:3]-[#7X3:4]" id="t23" idivf1="1" k1="0.100" periodicity1="4" phase1="0.0" periodicity2="2" phase2="0.0" idivf2="1" k2="0.070"/>
-    <Proper smirks="[#16X2,#16X1-1,#16X3+1:1]-[#6X3:2]-[#6X4:3]-[#1:4]" id="t24" idivf1="1" k1="0.260" periodicity1="2" phase1="0.0" periodicity2="1" phase2="180.0" idivf2="1" k2="0.350"/>
-    <Proper smirks="[#16X2,#16X1-1,#16X3+1:1]-[#6X3:2]-[#6X4:3]-[#7X4,#7X3:4]" id="t25" idivf1="1" k1="0.988" periodicity1="4" phase1="0.0" periodicity2="3" phase2="0.0" idivf2="1" k2="0.258" periodicity3="2" phase3="0.0" idivf3="1" k3="0.805" periodicity4="2" phase4="270.0" idivf4="1" k4="2.059" periodicity5="1" phase5="90.0" idivf5="1" k5="1.710"/>
-    <Proper smirks="[#16X2,#16X1-1,#16X3+1:1]-[#6X3:2]-[#6X4:3]-[#7X3$(*-[#6X3,#6X2]):4]" id="t26" idivf1="1" k1="0.285" periodicity1="4" phase1="270.0" periodicity2="3" phase2="0.0" idivf2="1" k2="0.669" periodicity3="2" phase3="180.0" idivf3="1" k3="0.310" periodicity4="2" phase4="270.0" idivf4="1" k4="0.548" periodicity5="1" phase5="270.0" idivf5="1" k5="0.263" periodicity6="1" phase6="0.0" idivf6="1" k6="0.222"/>
+    <Proper smirks="[#6X3:1]-[#6X4:2]-[#6X3:3]=[#6X3:4]" id="t21" idivf1="1" k1="0.450" periodicity1="3" phase1="0.0" phase2="180.0" k2="0.250" periodicity2="2" idivf2="1"/>
+    <Proper smirks="[#7X3:1]-[#6X4:2]-[#6X3:3]-[#7X3:4]" id="t22" idivf1="1" k1="1.700" periodicity1="1" phase1="180.0" phase2="180.0" k2="2.000" periodicity2="2" idivf2="1"/>
+    <Proper smirks="[#6X4:1]-[#6X4:2]-[#6X3:3]-[#7X3:4]" id="t23" idivf1="1" k1="0.100" periodicity1="4" phase1="0.0" phase2="0.0" k2="0.070" periodicity2="2" idivf2="1"/>
+    <Proper smirks="[#16X2,#16X1-1,#16X3+1:1]-[#6X3:2]-[#6X4:3]-[#1:4]" id="t24" idivf1="1" k1="0.260" periodicity1="2" phase1="0.0" phase2="180.0" k2="0.350" periodicity2="1" idivf2="1"/>
+    <Proper smirks="[#16X2,#16X1-1,#16X3+1:1]-[#6X3:2]-[#6X4:3]-[#7X4,#7X3:4]" id="t25" idivf1="1" k1="0.988" periodicity1="4" phase1="0.0" phase2="0.0" k2="0.258" periodicity2="3" idivf2="1" k3="0.805" periodicity3="2" idivf3="1" phase3="0.0" k4="2.059" phase4="270.0" idivf4="1" periodicity4="2" periodicity5="1" phase5="90.0" idivf5="1" k5="1.710"/>
+    <Proper smirks="[#16X2,#16X1-1,#16X3+1:1]-[#6X3:2]-[#6X4:3]-[#7X3$(*-[#6X3,#6X2]):4]" id="t26" idivf1="1" k1="0.285" periodicity1="4" phase1="270.0" phase2="0.0" k2="0.669" periodicity2="3" idivf2="1" k3="0.310" periodicity3="2" idivf3="1" phase3="180.0" k4="0.548" phase4="270.0" idivf4="1" periodicity4="2" periodicity5="1" phase5="270.0" idivf5="1" k5="0.263" k6="0.222" phase6="0.0" idivf6="1" periodicity6="1"/>
     <Proper smirks="[*:1]-[#6X4;r3:2]-[#6X3:3]~[*:4]" id="t27" idivf1="1" k1="0.000" periodicity1="1" phase1="0.0"/>
-    <Proper smirks="[#6X4:1]-[#6X4;r3:2]-[#6X3:3]~[#6X3:4]" id="t28" idivf1="1" k1="0.065" periodicity1="4" phase1="180.0" periodicity2="2" phase2="180.0" idivf2="1" k2="0.550"/>
-    <Proper smirks="[#1:1]-[#6X4;r3:2]-[#6X3:3]~[#6X3:4]" id="t29" idivf1="1" k1="0.050" periodicity1="4" phase1="180.0" periodicity2="3" phase2="0.0" idivf2="1" k2="0.150" periodicity3="2" phase3="180.0" idivf3="1" k3="0.150"/>
-    <Proper smirks="[#6X3:1]-[#6X4;r3:2]-[#6X3:3]-[#7X3:4]" id="t30" idivf1="1" k1="1.392" periodicity1="2" phase1="0.0" periodicity2="1" phase2="180.0" idivf2="1" k2="0.645" periodicity3="3" phase3="180.0" idivf3="1" k3="0.961"/>
-    <Proper smirks="[#6X3:1]-[#6X4;r3:2]-[#6X3:3]=[#8X1:4]" id="t31" idivf1="1" k1="3.174" periodicity1="2" phase1="180.0" periodicity2="1" phase2="180.0" idivf2="1" k2="0.277" periodicity3="3" phase3="180.0" idivf3="1" k3="0.514"/>
+    <Proper smirks="[#6X4:1]-[#6X4;r3:2]-[#6X3:3]~[#6X3:4]" id="t28" idivf1="1" k1="0.065" periodicity1="4" phase1="180.0" phase2="180.0" k2="0.550" periodicity2="2" idivf2="1"/>
+    <Proper smirks="[#1:1]-[#6X4;r3:2]-[#6X3:3]~[#6X3:4]" id="t29" idivf1="1" k1="0.050" periodicity1="4" phase1="180.0" phase2="0.0" k2="0.150" periodicity2="3" idivf2="1" k3="0.150" periodicity3="2" idivf3="1" phase3="180.0"/>
+    <Proper smirks="[#6X3:1]-[#6X4;r3:2]-[#6X3:3]-[#7X3:4]" id="t30" idivf1="1" k1="1.392" periodicity1="2" phase1="0.0" phase2="180.0" k2="0.645" periodicity2="1" idivf2="1" k3="0.961" periodicity3="3" idivf3="1" phase3="180.0"/>
+    <Proper smirks="[#6X3:1]-[#6X4;r3:2]-[#6X3:3]=[#8X1:4]" id="t31" idivf1="1" k1="3.174" periodicity1="2" phase1="180.0" phase2="180.0" k2="0.277" periodicity2="1" idivf2="1" k3="0.514" periodicity3="3" idivf3="1" phase3="180.0"/>
     <Proper smirks="[#6X3:1]-[#6X4;r3:2]-[#6X3:3]~[#6X3:4]" id="t32" idivf1="1" k1="0.128" periodicity1="2" phase1="180.0"/>
-    <Proper smirks="[#7X3:1]-[#6X4;r3:2]-[#6X3:3]~[#6X3:4]" id="t33" idivf1="1" k1="0.065" periodicity1="4" phase1="180.0" periodicity2="2" phase2="180.0" idivf2="1" k2="0.550"/>
-    <Proper smirks="[#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3:3]~[#6X3:4]" id="t34" idivf1="1" k1="0.050" periodicity1="4" phase1="180.0" periodicity2="3" phase2="0.0" idivf2="1" k2="0.250" periodicity3="2" phase3="180.0" idivf3="1" k3="0.010"/>
-    <Proper smirks="[#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3;r6:3]:[#6X3;r6:4]" id="t35" idivf1="1" k1="0.065" periodicity1="4" phase1="180.0" periodicity2="2" phase2="180.0" idivf2="1" k2="0.550"/>
-    <Proper smirks="[#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3;r5:3]-;@[#6X3;r5:4]" id="t36" idivf1="1" k1="0.050" periodicity1="4" phase1="180.0" periodicity2="3" phase2="0.0" idivf2="1" k2="0.250" periodicity3="2" phase3="180.0" idivf3="1" k3="0.010"/>
+    <Proper smirks="[#7X3:1]-[#6X4;r3:2]-[#6X3:3]~[#6X3:4]" id="t33" idivf1="1" k1="0.065" periodicity1="4" phase1="180.0" phase2="180.0" k2="0.550" periodicity2="2" idivf2="1"/>
+    <Proper smirks="[#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3:3]~[#6X3:4]" id="t34" idivf1="1" k1="0.050" periodicity1="4" phase1="180.0" phase2="0.0" k2="0.250" periodicity2="3" idivf2="1" k3="0.010" periodicity3="2" idivf3="1" phase3="180.0"/>
+    <Proper smirks="[#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3;r6:3]:[#6X3;r6:4]" id="t35" idivf1="1" k1="0.065" periodicity1="4" phase1="180.0" phase2="180.0" k2="0.550" periodicity2="2" idivf2="1"/>
+    <Proper smirks="[#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3;r5:3]-;@[#6X3;r5:4]" id="t36" idivf1="1" k1="0.050" periodicity1="4" phase1="180.0" phase2="0.0" k2="0.250" periodicity2="3" idivf2="1" k3="0.010" periodicity3="2" idivf3="1" phase3="180.0"/>
     <Proper smirks="[#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3;r5:3]=;@[#6X3;r5:4]" id="t37" idivf1="1" k1="0.300" periodicity1="1" phase1="180.0"/>
     <Proper smirks="[#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3:3]-[#6X4:4]" id="t38" idivf1="1" k1="0.000" periodicity1="1" phase1="0.0"/>
-    <Proper smirks="[#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3;r6:3]:[#7X2;r6:4]" id="t39" idivf1="1" k1="2.100" periodicity1="2" phase1="180.0" periodicity2="1" phase2="180.0" idivf2="1" k2="0.432" periodicity3="3" phase3="0.0" idivf3="1" k3="0.620"/>
-    <Proper smirks="[#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3:3]=[#7X2:4]" id="t40" idivf1="1" k1="0.300" periodicity1="3" phase1="0.0" periodicity2="2" phase2="180.0" idivf2="1" k2="0.950" periodicity3="1" phase3="180.0" idivf3="1" k3="0.275"/>
-    <Proper smirks="[#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3:3]-[#8X2:4]" id="t41" idivf1="1" k1="0.065" periodicity1="4" phase1="180.0" periodicity2="2" phase2="180.0" idivf2="1" k2="0.550"/>
+    <Proper smirks="[#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3;r6:3]:[#7X2;r6:4]" id="t39" idivf1="1" k1="2.100" periodicity1="2" phase1="180.0" phase2="180.0" k2="0.432" periodicity2="1" idivf2="1" k3="0.620" periodicity3="3" idivf3="1" phase3="0.0"/>
+    <Proper smirks="[#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3:3]=[#7X2:4]" id="t40" idivf1="1" k1="0.300" periodicity1="3" phase1="0.0" phase2="180.0" k2="0.950" periodicity2="2" idivf2="1" k3="0.275" periodicity3="1" idivf3="1" phase3="180.0"/>
+    <Proper smirks="[#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3:3]-[#8X2:4]" id="t41" idivf1="1" k1="0.065" periodicity1="4" phase1="180.0" phase2="180.0" k2="0.550" periodicity2="2" idivf2="1"/>
     <Proper smirks="[#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3:3]=[#8X1:4]" id="t42" idivf1="1" k1="2.400" periodicity1="2" phase1="320.0"/>
     <Proper smirks="[*:1]~[#6X3:2]-[#6X3:3]~[*:4]" id="t43" idivf1="1" k1="0.625" periodicity1="2" phase1="180.0"/>
     <Proper smirks="[*:1]~[#6X3:2]:[#6X3:3]~[*:4]" id="t44" idivf1="1" k1="3.625" periodicity1="2" phase1="180.0"/>
     <Proper smirks="[*:1]-,:[#6X3:2]=[#6X3:3]-,:[*:4]" id="t45" idivf1="1" k1="5.4" periodicity1="2" phase1="180.0"/>
-    <Proper smirks="[#6X4:1]-[#6X3:2]=[#6X3:3]-[#6X4:4]" id="t46" idivf1="1" k1="6.650" periodicity1="2" phase1="180.0" periodicity2="1" phase2="180.0" idivf2="1" k2="1.900"/>
+    <Proper smirks="[#6X4:1]-[#6X3:2]=[#6X3:3]-[#6X4:4]" id="t46" idivf1="1" k1="6.650" periodicity1="2" phase1="180.0" phase2="180.0" k2="1.900" periodicity2="1" idivf2="1"/>
     <Proper smirks="[*:1]~[#6X3:2]-[#6X3$(*=[#8,#16,#7]):3]~[*:4]" id="t47" idivf1="1" k1="0.250" periodicity1="2" phase1="180.0"/>
-    <Proper smirks="[#6X3:1]=[#6X3:2]-[#6X3:3]=[#8X1:4]" id="t48" idivf1="1" k1="2.175" periodicity1="2" phase1="180.0" periodicity2="3" phase2="0.0" idivf2="1" k2="0.300"/>
+    <Proper smirks="[#6X3:1]=[#6X3:2]-[#6X3:3]=[#8X1:4]" id="t48" idivf1="1" k1="2.175" periodicity1="2" phase1="180.0" phase2="0.0" k2="0.300" periodicity2="3" idivf2="1"/>
     <Proper smirks="[*:1]~[#7a:2]:[#6a:3]~[*:4]" id="t49" idivf1="1" k1="4.80" periodicity1="2" phase1="180."/>
     <Proper smirks="[*:1]-[#6X4:2]-[#7X4:3]-[*:4]" id="t50" idivf1="1" k1="0.156" periodicity1="3" phase1="0.0"/>
     <Proper smirks="[*:1]-[#6X4:2]-[#7X3:3]-[*:4]" id="t51" idivf1="1" k1="0.300" periodicity1="3" phase1="0.0"/>
-    <Proper smirks="[#6X4:1]-[#6X4:2]-[#7X4,#7X3:3]-[#6X4:4]" id="t52" idivf1="1" k1="0.300" periodicity1="3" phase1="0.0" periodicity2="2" phase2="180.0" idivf2="1" k2="0.480"/>
+    <Proper smirks="[#6X4:1]-[#6X4:2]-[#7X4,#7X3:3]-[#6X4:4]" id="t52" idivf1="1" k1="0.300" periodicity1="3" phase1="0.0" phase2="180.0" k2="0.480" periodicity2="2" idivf2="1"/>
     <Proper smirks="[*:1]-[#7X4,#7X3:2]-[#6X4;r3:3]-[*:4]" id="t53" idivf1="1" k1="1.000" periodicity1="3" phase1="0.0"/>
     <Proper smirks="[#1:1]-[#7X4,#7X3:2]-[#6X4;r3:3]-[*:4]" id="t54" idivf1="1" k1="0.000" periodicity1="1" phase1="0.0"/>
     <Proper smirks="[#1:1]-[#7X4,#7X3:2]-[#6X4;r3:3]-[#6X4;r3:4]" id="t55" idivf1="1" k1="2.700" periodicity1="1" phase1="0.0"/>
     <Proper smirks="[!1:1]-[#7X4,#7X3:2]-[#6X4;r3:3]-[*:4]" id="t56" idivf1="1" k1="0.156" periodicity1="3" phase1="0.0"/>
     <Proper smirks="[!#1:1]-[#7X4,#7X3:2]-[#6X4;r3:3]-[#6X4;r3:4]" id="t57" idivf1="1" k1="1.000" periodicity1="3" phase1="0.0"/>
     <Proper smirks="[*:1]-[#7X4:2]-[#6X3:3]~[*:4]" id="t58" idivf1="1" k1="0.000" periodicity1="1" phase1="0.0"/>
-    <Proper smirks="[*:1]-[#6X4:2]-[#7X3$(*~[#6X3,#6X2]):3]~[*:4]" id="t59" idivf1="1" k1="0.000" periodicity1="2" phase1="0.0" periodicity2="3" phase2="0.0" idivf2="1" k2="0.000"/>
+    <Proper smirks="[*:1]-[#6X4:2]-[#7X3$(*~[#6X3,#6X2]):3]~[*:4]" id="t59" idivf1="1" k1="0.000" periodicity1="2" phase1="0.0" phase2="0.0" k2="0.000" periodicity2="3" idivf2="1"/>
     <Proper smirks="[*:1]-[#6X4:2]-[#7X3$(*~[#8X1]):3]~[#8X1:4]" id="t60" idivf1="1" k1="0.000" periodicity1="3" phase1="0.0"/>
-    <Proper smirks="[#6X3:1]-[#7X3:2]-[#6X4:3]-[#6X3:4]" id="t61" idivf1="1" k1="0.850" periodicity1="2" phase1="180.0" periodicity2="1" phase2="0.0" idivf2="1" k2="0.800"/>
-    <Proper smirks="[#6X4:1]-[#6X4:2]-[#7X3:3]-[#6X3:4]=[#8,#16,#7]" id="t62" idivf1="1" k1="0.500" periodicity1="4" phase1="180.0" periodicity2="3" phase2="180.0" idivf2="1" k2="0.150" periodicity3="2" phase3="0.0" idivf3="1" k3="0.000" periodicity4="1" phase4="0.0" idivf4="1" k4="0.530"/>
-    <Proper smirks="[#8X2H0:1]-[#6X4:2]-[#7X3:3]-[#6X3:4]" id="t63" idivf1="1" k1="0.000" periodicity1="2" phase1="0.0" periodicity2="1" phase2="0.0" idivf2="1" k2="2.500"/>
-    <Proper smirks="[#6X3:1]-[#7X3:2]-[#6X4;r3:3]-[#6X4;r3:4]" id="t64" idivf1="1" k1="0.500" periodicity1="3" phase1="0.0" periodicity2="2" phase2="0.0" idivf2="1" k2="1.750" periodicity3="1" phase3="0.0" idivf3="1" k3="0.250"/>
+    <Proper smirks="[#6X3:1]-[#7X3:2]-[#6X4:3]-[#6X3:4]" id="t61" idivf1="1" k1="0.850" periodicity1="2" phase1="180.0" phase2="0.0" k2="0.800" periodicity2="1" idivf2="1"/>
+    <Proper smirks="[#6X4:1]-[#6X4:2]-[#7X3:3]-[#6X3:4]=[#8,#16,#7]" id="t62" idivf1="1" k1="0.500" periodicity1="4" phase1="180.0" phase2="180.0" k2="0.150" periodicity2="3" idivf2="1" k3="0.000" periodicity3="2" idivf3="1" phase3="0.0" k4="0.530" phase4="0.0" idivf4="1" periodicity4="1"/>
+    <Proper smirks="[#8X2H0:1]-[#6X4:2]-[#7X3:3]-[#6X3:4]" id="t63" idivf1="1" k1="0.000" periodicity1="2" phase1="0.0" phase2="0.0" k2="2.500" periodicity2="1" idivf2="1"/>
+    <Proper smirks="[#6X3:1]-[#7X3:2]-[#6X4;r3:3]-[#6X4;r3:4]" id="t64" idivf1="1" k1="0.500" periodicity1="3" phase1="0.0" phase2="0.0" k2="1.750" periodicity2="2" idivf2="1" k3="0.250" periodicity3="1" idivf3="1" phase3="0.0"/>
     <Proper smirks="[*:1]~[#7X2:2]-[#6X4:3]-[*:4]" id="t65" idivf1="1" k1="0.000" periodicity1="1" phase1="0.0"/>
     <Proper smirks="[#6X3:1]=[#7X2,#7X3+1:2]-[#6X4:3]-[#1:4]" id="t66" idivf1="1" k1="0.500" periodicity1="1" phase1="0.0"/>
     <Proper smirks="[#6X3:1]=[#7X2,#7X3+1:2]-[#6X4:3]-[#6X3,#6X4:4]" id="t67" idivf1="1" k1="1.000" periodicity1="1" phase1="0.0"/>
     <Proper smirks="[*:1]~[#7X3,#7X2-1:2]-[#6X3:3]~[*:4]" id="t68" idivf1="1" k1="1." periodicity1="2" phase1="180.0"/>
     <Proper smirks="[*:1]~[#7X3,#7X2-1:2]-!@[#6X3:3]~[*:4]" id="t69" idivf1="1" k1="0.625" periodicity1="2" phase1="180.0"/>
-    <Proper smirks="[#1:1]-[#7X3:2]-[#6X3:3]=[#8,#16,#7:4]" id="t70" idivf1="1" k1="2.500" periodicity1="2" phase1="180.0" periodicity2="1" phase2="0.0" idivf2="1" k2="2.000"/>
+    <Proper smirks="[#1:1]-[#7X3:2]-[#6X3:3]=[#8,#16,#7:4]" id="t70" idivf1="1" k1="2.500" periodicity1="2" phase1="180.0" phase2="0.0" k2="2.000" periodicity2="1" idivf2="1"/>
     <Proper smirks="[*:1]-[#7X3;r5:2]-@[#6X3;r5:3]~[*:4]" id="t71" idivf1="1" k1="1.40" periodicity1="2" phase1="180.0"/>
     <Proper smirks="[#8X1:1]~[#7X3:2]~[#6X3:3]~[*:4]" id="t72" idivf1="1" k1="3.600" periodicity1="2" phase1="180.0"/>
     <Proper smirks="[*:1]=[#7X2,#7X3+1:2]-[#6X3:3]-[*:4]" id="t73" idivf1="1" k1="0.0" periodicity1="2" phase1="180.0"/>
@@ -224,23 +224,23 @@
     <Proper smirks="[#7X1:1]~[#7X2:2]-[#6X4:3]-[#6X3:4]" id="t82" idivf1="1" k1="0.000" periodicity1="2" phase1="0.0"/>
     <Proper smirks="[#7X1:1]~[#7X2:2]-[#6X4:3]~[#1:4]" id="t83" idivf1="1" k1="0.000" periodicity1="2" phase1="0.0"/>
     <Proper smirks="[*:1]-[#6X4:2]-[#8X2:3]-[#1:4]" id="t84" idivf1="3" k1="0.500" periodicity1="3" phase1="0.0"/>
-    <Proper smirks="[#6X4:1]-[#6X4:2]-[#8X2H1:3]-[#1:4]" id="t85" idivf1="1" k1="0.160" periodicity1="3" phase1="0.0" periodicity2="1" phase2="0.0" idivf2="1" k2="0.250"/>
+    <Proper smirks="[#6X4:1]-[#6X4:2]-[#8X2H1:3]-[#1:4]" id="t85" idivf1="1" k1="0.160" periodicity1="3" phase1="0.0" phase2="0.0" k2="0.250" periodicity2="1" idivf2="1"/>
     <Proper smirks="[*:1]-[#6X4:2]-[#8X2H0:3]-[*:4]" id="t86" idivf1="3" k1="1.15" periodicity1="3" phase1="0.0"/>
-    <Proper smirks="[#6X4:1]-[#6X4:2]-[#8X2H0:3]-[#6X4:4]" id="t87" idivf1="1" k1="0.383" periodicity1="3" phase1="0.0" periodicity2="2" phase2="180.0" idivf2="1" k2="0.100"/>
-    <Proper smirks="[#6X4:1]-[#6X4:2]-[#8X2:3]-[#6X3:4]" id="t88" idivf1="1" k1="0.383" periodicity1="3" phase1="0.0" periodicity2="1" phase2="180.0" idivf2="1" k2="0.800"/>
-    <Proper smirks="[#6X4:1]-[#8X2:2]-[#6X4:3]-[#8X2:4]" id="t89" idivf1="1" k1="0.100" periodicity1="3" phase1="0.0" periodicity2="2" phase2="180.0" idivf2="1" k2="0.850" periodicity3="1" phase3="180.0" idivf3="1" k3="1.350"/>
-    <Proper smirks="[#6X4:1]-[#8X2:2]-[#6X4:3]-[#7X3:4]" id="t90" idivf1="1" k1="0.383" periodicity1="3" phase1="0.0" periodicity2="2" phase2="0.0" idivf2="1" k2="0.650"/>
+    <Proper smirks="[#6X4:1]-[#6X4:2]-[#8X2H0:3]-[#6X4:4]" id="t87" idivf1="1" k1="0.383" periodicity1="3" phase1="0.0" phase2="180.0" k2="0.100" periodicity2="2" idivf2="1"/>
+    <Proper smirks="[#6X4:1]-[#6X4:2]-[#8X2:3]-[#6X3:4]" id="t88" idivf1="1" k1="0.383" periodicity1="3" phase1="0.0" phase2="180.0" k2="0.800" periodicity2="1" idivf2="1"/>
+    <Proper smirks="[#6X4:1]-[#8X2:2]-[#6X4:3]-[#8X2:4]" id="t89" idivf1="1" k1="0.100" periodicity1="3" phase1="0.0" phase2="180.0" k2="0.850" periodicity2="2" idivf2="1" k3="1.350" periodicity3="1" idivf3="1" phase3="180.0"/>
+    <Proper smirks="[#6X4:1]-[#8X2:2]-[#6X4:3]-[#7X3:4]" id="t90" idivf1="1" k1="0.383" periodicity1="3" phase1="0.0" phase2="0.0" k2="0.650" periodicity2="2" idivf2="1"/>
     <Proper smirks="[#6X3:1]-[#8X2:2]-[#6X4;r3:3]-@[#6X4;r3:4]" id="t91" idivf1="1" k1="0.000" periodicity1="1" phase1="0.0"/>
     <Proper smirks="[#6X3:1]-[#8X2:2]-[#6X4;r3:3]-[#1:4]" id="t92" idivf1="1" k1="0.000" periodicity1="1" phase1="0.0"/>
-    <Proper smirks="[#1:1]-[#8X2:2]-[#6X4;r3:3]-[#1:4]" id="t93" idivf1="1" k1="0.400" periodicity1="3" phase1="0.0" periodicity2="2" phase2="0.0" idivf2="1" k2="0.500" periodicity3="1" phase3="0.0" idivf3="1" k3="0.700"/>
-    <Proper smirks="[#1:1]-[#8X2:2]-[#6X4;r3:3]-[#6X4:4]" id="t94" idivf1="1" k1="0.400" periodicity1="3" phase1="0.0" periodicity2="2" phase2="0.0" idivf2="1" k2="0.500" periodicity3="1" phase3="0.0" idivf3="1" k3="0.700"/>
-    <Proper smirks="[#1:1]-[#8X2:2]-[#6X4;r3:3]-[#6X4;r3:4]" id="t95" idivf1="1" k1="0.400" periodicity1="3" phase1="0.0" periodicity2="2" phase2="0.0" idivf2="1" k2="0.500" periodicity3="1" phase3="0.0" idivf3="1" k3="0.700"/>
+    <Proper smirks="[#1:1]-[#8X2:2]-[#6X4;r3:3]-[#1:4]" id="t93" idivf1="1" k1="0.400" periodicity1="3" phase1="0.0" phase2="0.0" k2="0.500" periodicity2="2" idivf2="1" k3="0.700" periodicity3="1" idivf3="1" phase3="0.0"/>
+    <Proper smirks="[#1:1]-[#8X2:2]-[#6X4;r3:3]-[#6X4:4]" id="t94" idivf1="1" k1="0.400" periodicity1="3" phase1="0.0" phase2="0.0" k2="0.500" periodicity2="2" idivf2="1" k3="0.700" periodicity3="1" idivf3="1" phase3="0.0"/>
+    <Proper smirks="[#1:1]-[#8X2:2]-[#6X4;r3:3]-[#6X4;r3:4]" id="t95" idivf1="1" k1="0.400" periodicity1="3" phase1="0.0" phase2="0.0" k2="0.500" periodicity2="2" idivf2="1" k3="0.700" periodicity3="1" idivf3="1" phase3="0.0"/>
     <Proper smirks="[*:1]~[#6X3:2]-[#8X2:3]-[*:4]" id="t96" idivf1="1" k1="1.050" periodicity1="2" phase1="180.0"/>
     <Proper smirks="[*:1]~[#6X3:2]-[#8X2:3]-[#1:4]" id="t97" idivf1="1" k1="0.900" periodicity1="2" phase1="180.0"/>
     <Proper smirks="[*:1]~[#6X3:2](=[#8,#16,#7])-[#8X2H0:3]-[*:4]" id="t98" idivf1="1" k1="2.700" periodicity1="2" phase1="180.0"/>
     <Proper smirks="[*:1]~[#6X3:2](=[#8,#16,#7])-[#8:3]-[#1:4]" id="t99" idivf1="1" k1="2.300" periodicity1="2" phase1="180.0"/>
-    <Proper smirks="[#1:1]-[#8X2:2]-[#6X3:3]=[#8X1:4]" id="t100" idivf1="1" k1="2.300" periodicity1="2" phase1="180.0" periodicity2="1" phase2="0.0" idivf2="1" k2="1.900"/>
-    <Proper smirks="[#8,#16,#7:1]=[#6X3:2]-[#8X2H0:3]-[#6X4:4]" id="t101" idivf1="1" k1="2.700" periodicity1="2" phase1="180.0" periodicity2="1" phase2="180.0" idivf2="1" k2="1.400"/>
+    <Proper smirks="[#1:1]-[#8X2:2]-[#6X3:3]=[#8X1:4]" id="t100" idivf1="1" k1="2.300" periodicity1="2" phase1="180.0" phase2="0.0" k2="1.900" periodicity2="1" idivf2="1"/>
+    <Proper smirks="[#8,#16,#7:1]=[#6X3:2]-[#8X2H0:3]-[#6X4:4]" id="t101" idivf1="1" k1="2.700" periodicity1="2" phase1="180.0" phase2="180.0" k2="1.400" periodicity2="1" idivf2="1"/>
     <Proper smirks="[#1:1]-[#8X2H1:2]-@[#6X3:3]~[*:4]" id="t102" idivf1="1" k1="2.500" periodicity1="2" phase1="180.0"/>
     <Proper smirks="[*:1]-[#8X2+1:2]=[#6X3:3]-[*:4]" id="t103" idivf1="1" k1="3." periodicity1="2" phase1="180.0"/>
     <Proper smirks="[*:1]=[#8X2+1:2]-[#6:3]~[*:4]" id="t104" idivf1="1" k1="0.5" periodicity1="2" phase1="180.0"/>
@@ -261,9 +261,9 @@
     <Proper smirks="[*:1]-[#8X2r5:2]-;@[#7X3r5:3]~[*:4]" id="t119" idivf1="1" k1="0.000" periodicity1="1" phase1="0.0"/>
     <Proper smirks="[*:1]-[#8X2r5:2]-;@[#7X2r5:3]~[*:4]" id="t120" idivf1="1" k1="0.000" periodicity1="1" phase1="0.0"/>
     <Proper smirks="[*:1]-[#7X4,#7X3:2]-[#7X4,#7X3:3]-[*:4]" id="t121" idivf1="1" k1="0." periodicity1="3" phase1="0.0"/>
-    <Proper smirks="[#1:1]-[#7X4,#7X3:2]-[#7X4,#7X3:3]-[#1:4]" id="t122" idivf1="1" k1="0.125" periodicity1="3" phase1="0.0" periodicity2="2" phase2="0.0" idivf2="1" k2="1.875" periodicity3="1" phase3="0.0" idivf3="1" k3="0.750"/>
-    <Proper smirks="[#6X4:1]-[#7X4,#7X3:2]-[#7X4,#7X3:3]-[#1:4]" id="t123" idivf1="1" k1="0.400" periodicity1="3" phase1="0.0" periodicity2="2" phase2="0.0" idivf2="1" k2="2.150" periodicity3="1" phase3="0.0" idivf3="1" k3="1.200"/>
-    <Proper smirks="[#6X4:1]-[#7X4,#7X3:2]-[#7X4,#7X3:3]-[#6X4:4]" id="t124" idivf1="1" k1="0.375" periodicity1="3" phase1="0.0" periodicity2="2" phase2="0.0" idivf2="1" k2="2.125" periodicity3="1" phase3="0.0" idivf3="1" k3="1.500"/>
+    <Proper smirks="[#1:1]-[#7X4,#7X3:2]-[#7X4,#7X3:3]-[#1:4]" id="t122" idivf1="1" k1="0.125" periodicity1="3" phase1="0.0" phase2="0.0" k2="1.875" periodicity2="2" idivf2="1" k3="0.750" periodicity3="1" idivf3="1" phase3="0.0"/>
+    <Proper smirks="[#6X4:1]-[#7X4,#7X3:2]-[#7X4,#7X3:3]-[#1:4]" id="t123" idivf1="1" k1="0.400" periodicity1="3" phase1="0.0" phase2="0.0" k2="2.150" periodicity2="2" idivf2="1" k3="1.200" periodicity3="1" idivf3="1" phase3="0.0"/>
+    <Proper smirks="[#6X4:1]-[#7X4,#7X3:2]-[#7X4,#7X3:3]-[#6X4:4]" id="t124" idivf1="1" k1="0.375" periodicity1="3" phase1="0.0" phase2="0.0" k2="2.125" periodicity2="2" idivf2="1" k3="1.500" periodicity3="1" idivf3="1" phase3="0.0"/>
     <Proper smirks="[*:1]-[#7X4,#7X3:2]-[#7X3$(*~[#6X3,#6X2]):3]~[*:4]" id="t125" idivf1="1" k1="0.000" periodicity1="1" phase1="0.0"/>
     <Proper smirks="[*:1]-[#7X3$(*-[#6X3,#6X2]):2]-[#7X3$(*-[#6X3,#6X2]):3]-[*:4]" id="t126" idivf1="1" k1="0.000" periodicity1="1" phase1="0.0"/>
     <Proper smirks="[*:1]-[#7X3$(*-[#6X3,#6X2])r5:2]-@[#7X3$(*-[#6X3,#6X2])r5:3]~[*:4]" id="t127" idivf1="1" k1="3.600" periodicity1="2" phase1="180.0"/>
@@ -276,24 +276,24 @@
     <Proper smirks="[*:1]~[#16X4,#16X3+0:2]-[#7:3]~[*:4]" id="t134" idivf1="1" k1="0.000" periodicity1="1" phase1="0.0"/>
     <Proper smirks="[#6X4:1]-[#16X4,#16X3+0:2]-[#7X4,#7X3:3]-[#1:4]" id="t135" idivf1="1" k1="0.000" periodicity1="1" phase1="0.0"/>
     <Proper smirks="[#6X3:1]-[#16X4,#16X3+0:2]-[#7X4,#7X3:3]-[#1:4]" id="t136" idivf1="1" k1="0.500" periodicity1="3" phase1="0.0"/>
-    <Proper smirks="[#6X4:1]-[#16X4,#16X3+0:2]-[#7X4,#7X3:3]-[#6X4:4]" id="t137" idivf1="1" k1="2.500" periodicity1="1" phase1="0.0" periodicity2="3" phase2="0.0" idivf2="1" k2="0.750"/>
-    <Proper smirks="[#6X3:1]-[#16X4,#16X3+0:2]-[#7X4,#7X3:3]-[#6X4:4]" id="t138" idivf1="1" k1="0.500" periodicity1="3" phase1="0.0" periodicity2="2" phase2="0.0" idivf2="1" k2="1.750" periodicity3="1" phase3="0.0" idivf3="1" k3="1.500"/>
-    <Proper smirks="[#8X1:1]~[#16X4,#16X3+0:2]-[#7X4,#7X3:3]-[#1:4]" id="t139" idivf1="1" k1="1.000" periodicity1="1" phase1="180.0" periodicity2="3" phase2="0.0" idivf2="1" k2="0.250"/>
-    <Proper smirks="[#8X1:1]~[#16X4,#16X3+0:2]-[#7X4,#7X3:3]-[#6X4:4]" id="t140" idivf1="1" k1="0.200" periodicity1="3" phase1="0.0" periodicity2="2" phase2="180.0" idivf2="1" k2="0.300" periodicity3="1" phase3="0.0" idivf3="1" k3="0.700"/>
-    <Proper smirks="[#6X3:1]-[#16X4,#16X3+0:2]-[#7X3:3]-[#6X3:4]" id="t141" idivf1="1" k1="0.500" periodicity1="3" phase1="0.0" periodicity2="2" phase2="0.0" idivf2="1" k2="1.750" periodicity3="1" phase3="0.0" idivf3="1" k3="1.500"/>
-    <Proper smirks="[#6X4:1]-[#16X4,#16X3+0:2]-[#7X3:3]-[#6X3:4]" id="t142" idivf1="1" k1="0.500" periodicity1="3" phase1="90.0" periodicity2="2" phase2="0.0" idivf2="1" k2="1.375"/>
+    <Proper smirks="[#6X4:1]-[#16X4,#16X3+0:2]-[#7X4,#7X3:3]-[#6X4:4]" id="t137" idivf1="1" k1="2.500" periodicity1="1" phase1="0.0" phase2="0.0" k2="0.750" periodicity2="3" idivf2="1"/>
+    <Proper smirks="[#6X3:1]-[#16X4,#16X3+0:2]-[#7X4,#7X3:3]-[#6X4:4]" id="t138" idivf1="1" k1="0.500" periodicity1="3" phase1="0.0" phase2="0.0" k2="1.750" periodicity2="2" idivf2="1" k3="1.500" periodicity3="1" idivf3="1" phase3="0.0"/>
+    <Proper smirks="[#8X1:1]~[#16X4,#16X3+0:2]-[#7X4,#7X3:3]-[#1:4]" id="t139" idivf1="1" k1="1.000" periodicity1="1" phase1="180.0" phase2="0.0" k2="0.250" periodicity2="3" idivf2="1"/>
+    <Proper smirks="[#8X1:1]~[#16X4,#16X3+0:2]-[#7X4,#7X3:3]-[#6X4:4]" id="t140" idivf1="1" k1="0.200" periodicity1="3" phase1="0.0" phase2="180.0" k2="0.300" periodicity2="2" idivf2="1" k3="0.700" periodicity3="1" idivf3="1" phase3="0.0"/>
+    <Proper smirks="[#6X3:1]-[#16X4,#16X3+0:2]-[#7X3:3]-[#6X3:4]" id="t141" idivf1="1" k1="0.500" periodicity1="3" phase1="0.0" phase2="0.0" k2="1.750" periodicity2="2" idivf2="1" k3="1.500" periodicity3="1" idivf3="1" phase3="0.0"/>
+    <Proper smirks="[#6X4:1]-[#16X4,#16X3+0:2]-[#7X3:3]-[#6X3:4]" id="t142" idivf1="1" k1="0.500" periodicity1="3" phase1="90.0" phase2="0.0" k2="1.375" periodicity2="2" idivf2="1"/>
     <Proper smirks="[#8X1:1]~[#16X4,#16X3+0:2]-[#7X3:3]-[#6X3:4]" id="t143" idivf1="1" k1="0.750" periodicity1="1" phase1="0.0"/>
     <Proper smirks="[#8X1:1]~[#16X4,#16X3+0:2]-[#7X3:3]-[#7X2:4]" id="t144" idivf1="1" k1="0.000" periodicity1="1" phase1="0.0"/>
     <Proper smirks="[*:1]~[#16X4,#16X3+0:2]=,:[#7X2:3]-,:[*:4]" id="t145" idivf1="1" k1="0." periodicity1="1" phase1="0.0"/>
-    <Proper smirks="[#6X4:1]-[#16X4,#16X3+0:2]-[#7X2:3]~[#6X3:4]" id="t146" idivf1="1" k1="0.040" periodicity1="6" phase1="0.0" periodicity2="5" phase2="0.0" idivf2="1" k2="0.407" periodicity3="4" phase3="0.0" idivf3="1" k3="0.013" periodicity4="3" phase4="0.0" idivf4="1" k4="0.018" periodicity5="2" phase5="180.0" idivf5="1" k5="1.329" periodicity6="1" phase6="0.0" idivf6="1" k6="0.927"/>
-    <Proper smirks="[#8X1:1]~[#16X4,#16X3+0:2]-[#7X2:3]~[#6X3:4]" id="t147" idivf1="1" k1="0.071" periodicity1="6" phase1="0.0" periodicity2="5" phase2="0.0" idivf2="1" k2="0.697" periodicity3="4" phase3="180.0" idivf3="1" k3="0.208" periodicity4="2" phase4="180.0" idivf4="1" k4="3.931" periodicity5="3" phase5="180.0" idivf5="1" k5="1.940" periodicity6="1" phase6="0.0" idivf6="1" k6="2.448"/>
+    <Proper smirks="[#6X4:1]-[#16X4,#16X3+0:2]-[#7X2:3]~[#6X3:4]" id="t146" idivf1="1" k1="0.040" periodicity1="6" phase1="0.0" phase2="0.0" k2="0.407" periodicity2="5" idivf2="1" k3="0.013" periodicity3="4" idivf3="1" phase3="0.0" k4="0.018" phase4="0.0" idivf4="1" periodicity4="3" periodicity5="2" phase5="180.0" idivf5="1" k5="1.329" k6="0.927" phase6="0.0" idivf6="1" periodicity6="1"/>
+    <Proper smirks="[#8X1:1]~[#16X4,#16X3+0:2]-[#7X2:3]~[#6X3:4]" id="t147" idivf1="1" k1="0.071" periodicity1="6" phase1="0.0" phase2="0.0" k2="0.697" periodicity2="5" idivf2="1" k3="0.208" periodicity3="4" idivf3="1" phase3="180.0" k4="3.931" phase4="180.0" idivf4="1" periodicity4="2" periodicity5="3" phase5="180.0" idivf5="1" k5="1.940" k6="2.448" phase6="0.0" idivf6="1" periodicity6="1"/>
     <Proper smirks="[*:1]~[#16X4,#16X3+0:2]-[#8X2:3]-[*:4]" id="t148" idivf1="1" k1="0.000" periodicity1="1" phase1="0.0"/>
-    <Proper smirks="[*:1]-[#16X2,#16X3+1:2]-[#16X2,#16X3+1:3]-[*:4]" id="t149" idivf1="1" k1="3.500" periodicity1="2" phase1="0.0" periodicity2="3" phase2="0.0" idivf2="1" k2="0.600"/>
+    <Proper smirks="[*:1]-[#16X2,#16X3+1:2]-[#16X2,#16X3+1:3]-[*:4]" id="t149" idivf1="1" k1="3.500" periodicity1="2" phase1="0.0" phase2="0.0" k2="0.600" periodicity2="3" idivf2="1"/>
     <Proper smirks="[*:1]-[#8X2:2]-[#15:3]~[*:4]" id="t150" idivf1="1" k1="0.750" periodicity1="3" phase1="0.0"/>
-    <Proper smirks="[#8X2:1]-[#15:2]-[#8X2:3]-[#6X4:4]" id="t151" idivf1="1" k1="0.250" periodicity1="3" phase1="0.0" periodicity2="2" phase2="0.0" idivf2="1" k2="1.200"/>
+    <Proper smirks="[#8X2:1]-[#15:2]-[#8X2:3]-[#6X4:4]" id="t151" idivf1="1" k1="0.250" periodicity1="3" phase1="0.0" phase2="0.0" k2="1.200" periodicity2="2" idivf2="1"/>
     <Proper smirks="[*:1]~[#7X3:2]-[#15:3]~[*:4]" id="t152" idivf1="1" k1="2.5" periodicity1="2" phase1="180.000"/>
     <Proper smirks="[*:1]~[#7X4:2]-[#15:3]~[*:4]" id="t153" idivf1="1" k1="0.1" periodicity1="3" phase1="0.000"/>
-    <Proper smirks="[*:1]-[#7:2]-[#15:3]=[*:4]" id="t154" idivf1="1" k1="3.000" periodicity1="2" phase1="180.0" periodicity2="3" phase2="0.0" idivf2="1" k2="2.300"/>
+    <Proper smirks="[*:1]-[#7:2]-[#15:3]=[*:4]" id="t154" idivf1="1" k1="3.000" periodicity1="2" phase1="180.0" phase2="0.0" k2="2.300" periodicity2="3" idivf2="1"/>
     <Proper smirks="[#6X3:1]-[#7:2]-[#15:3]=[*:4]" id="t155" idivf1="1" k1="2.300" periodicity1="1" phase1="0.0"/>
     <Proper smirks="[*:1]-[*:2]#[*:3]-[*:4]" id="t156" idivf1="1" k1="0.000" periodicity1="1" phase1="0.0"/>
     <Proper smirks="[*:1]~[*:2]-[*:3]#[*:4]" id="t157" idivf1="1" k1="0.000" periodicity1="1" phase1="0.0"/>
diff --git a/utilities/convert_frosst/smirnoffishFrcmod.parm99Frosst.txt b/utilities/convert_frosst/smirnoffishFrcmod.parm99Frosst.txt
index ab4c9f8e9..674b39401 100755
--- a/utilities/convert_frosst/smirnoffishFrcmod.parm99Frosst.txt
+++ b/utilities/convert_frosst/smirnoffishFrcmod.parm99Frosst.txt
@@ -13,7 +13,8 @@ DATE
 # Date: Nov. 28, 2017
 # Date: Feb. 27, 2018
 # Date: Nov. 7, 2018
-Date: Dec. 12, 2018
+# Date: Dec. 12, 2018
+Date: Feb. 14, 2019
 
 # Author: please make sure all authors are on one line, only last line will be used
 AUTHOR

From 70329f927ee3f5bdcad5bf36d4f88baa8a3e5c45 Mon Sep 17 00:00:00 2001
From: bannanc <bannanc@uci.edu>
Date: Thu, 14 Feb 2019 12:17:25 -0500
Subject: [PATCH 3/3] copy smirnoff to data folder

---
 .../data/forcefield/smirnoff99Frosst.offxml   | 126 +++++++++---------
 1 file changed, 63 insertions(+), 63 deletions(-)

diff --git a/openforcefield/data/forcefield/smirnoff99Frosst.offxml b/openforcefield/data/forcefield/smirnoff99Frosst.offxml
index 4e3f96e72..2c44c46d6 100755
--- a/openforcefield/data/forcefield/smirnoff99Frosst.offxml
+++ b/openforcefield/data/forcefield/smirnoff99Frosst.offxml
@@ -1,7 +1,7 @@
 <?xml version='1.0' encoding='ASCII'?>
 <SMIRNOFF version="0.1" aromaticity_model="OEAroModel_MDL">
   <!-- SMIRNOFF (SMIRKS Native Open Force Field) template file -->
-  <Date>Date: Dec. 12, 2018</Date>
+  <Date>Date: Feb. 14, 2019</Date>
   <Author>C. I. Bayly, OpenEye/UC Irvine; C. C. Bannan, UC Irvine; D. L. Mobley, UC Irvine</Author>
   <!-- This file is meant for processing via openforcefield.typing.engines.smirnoff -->
   <!-- WARNING: AMBER functional forms drop the factor of 2 in the bond energy term, so cross-comparing this file with a corresponding .frcmod file, it will appear that the values here are twice as large as they should be. -->
@@ -141,75 +141,75 @@
     <Improper smirks="[*:1]~[#7X3$(*~[#6X3]):2](~[*:3])~[*:4]" id="i3" k1="1.0" periodicity1="2" phase1="180."/>
     <Improper smirks="[*:1]~[#6X3:2](=[#7X2,#7X3+1:3])~[#7:4]" id="i4" k1="10.5" periodicity1="2" phase1="180."/>
     <Proper smirks="[*:1]-[#6X4:2]-[#6X4:3]-[*:4]" id="t1" idivf1="1" k1="0.156" periodicity1="3" phase1="0.0"/>
-    <Proper smirks="[#6X4:1]-[#6X4:2]-[#6X4:3]-[#6X4:4]" id="t2" idivf1="1" k1="0.180" periodicity1="3" phase1="0.0" periodicity2="2" phase2="180.0" idivf2="1" k2="0.250" periodicity3="1" phase3="180.0" idivf3="1" k3="0.200"/>
+    <Proper smirks="[#6X4:1]-[#6X4:2]-[#6X4:3]-[#6X4:4]" id="t2" idivf1="1" k1="0.180" periodicity1="3" phase1="0.0" phase2="180.0" k2="0.250" periodicity2="2" idivf2="1" k3="0.200" periodicity3="1" idivf3="1" phase3="180.0"/>
     <Proper smirks="[#1:1]-[#6X4:2]-[#6X4:3]-[#1:4]" id="t3" idivf1="1" k1="0.150" periodicity1="3" phase1="0.0"/>
     <Proper smirks="[#1:1]-[#6X4:2]-[#6X4:3]-[#6X4:4]" id="t4" idivf1="1" k1="0.160" periodicity1="3" phase1="0.0"/>
-    <Proper smirks="[#8X2:1]-[#6X4:2]-[#6X4:3]-[#8X2:4]" id="t5" idivf1="1" k1="0.144" periodicity1="3" phase1="0.0" periodicity2="2" phase2="0.0" idivf2="1" k2="1.175"/>
-    <Proper smirks="[#9:1]-[#6X4:2]-[#6X4:3]-[#9:4]" id="t6" idivf1="1" k1="0.000" periodicity1="3" phase1="0.0" periodicity2="1" phase2="180.0" idivf2="1" k2="1.200"/>
-    <Proper smirks="[#17:1]-[#6X4:2]-[#6X4:3]-[#17:4]" id="t7" idivf1="1" k1="0.000" periodicity1="3" phase1="0.0" periodicity2="1" phase2="180.0" idivf2="1" k2="0.450"/>
-    <Proper smirks="[#35:1]-[#6X4:2]-[#6X4:3]-[#35:4]" id="t8" idivf1="1" k1="0.000" periodicity1="3" phase1="0.0" periodicity2="1" phase2="180.0" idivf2="1" k2="0.000"/>
-    <Proper smirks="[#1:1]-[#6X4:2]-[#6X4:3]-[#8X2:4]" id="t9" idivf1="1" k1="0.000" periodicity1="3" phase1="0.0" periodicity2="1" phase2="0.0" idivf2="1" k2="0.250"/>
-    <Proper smirks="[#1:1]-[#6X4:2]-[#6X4:3]-[#9:4]" id="t10" idivf1="1" k1="0.000" periodicity1="3" phase1="0.0" periodicity2="1" phase2="0.0" idivf2="1" k2="0.190"/>
-    <Proper smirks="[#1:1]-[#6X4:2]-[#6X4:3]-[#17:4]" id="t11" idivf1="1" k1="0.000" periodicity1="3" phase1="0.0" periodicity2="1" phase2="0.0" idivf2="1" k2="0.250"/>
-    <Proper smirks="[#1:1]-[#6X4:2]-[#6X4:3]-[#35:4]" id="t12" idivf1="1" k1="0.000" periodicity1="3" phase1="0.0" periodicity2="1" phase2="0.0" idivf2="1" k2="0.550"/>
+    <Proper smirks="[#8X2:1]-[#6X4:2]-[#6X4:3]-[#8X2:4]" id="t5" idivf1="1" k1="0.144" periodicity1="3" phase1="0.0" phase2="0.0" k2="1.175" periodicity2="2" idivf2="1"/>
+    <Proper smirks="[#9:1]-[#6X4:2]-[#6X4:3]-[#9:4]" id="t6" idivf1="1" k1="0.000" periodicity1="3" phase1="0.0" phase2="180.0" k2="1.200" periodicity2="1" idivf2="1"/>
+    <Proper smirks="[#17:1]-[#6X4:2]-[#6X4:3]-[#17:4]" id="t7" idivf1="1" k1="0.000" periodicity1="3" phase1="0.0" phase2="180.0" k2="0.450" periodicity2="1" idivf2="1"/>
+    <Proper smirks="[#35:1]-[#6X4:2]-[#6X4:3]-[#35:4]" id="t8" idivf1="1" k1="0.000" periodicity1="3" phase1="0.0" phase2="180.0" k2="0.000" periodicity2="1" idivf2="1"/>
+    <Proper smirks="[#1:1]-[#6X4:2]-[#6X4:3]-[#8X2:4]" id="t9" idivf1="1" k1="0.000" periodicity1="3" phase1="0.0" phase2="0.0" k2="0.250" periodicity2="1" idivf2="1"/>
+    <Proper smirks="[#1:1]-[#6X4:2]-[#6X4:3]-[#9:4]" id="t10" idivf1="1" k1="0.000" periodicity1="3" phase1="0.0" phase2="0.0" k2="0.190" periodicity2="1" idivf2="1"/>
+    <Proper smirks="[#1:1]-[#6X4:2]-[#6X4:3]-[#17:4]" id="t11" idivf1="1" k1="0.000" periodicity1="3" phase1="0.0" phase2="0.0" k2="0.250" periodicity2="1" idivf2="1"/>
+    <Proper smirks="[#1:1]-[#6X4:2]-[#6X4:3]-[#35:4]" id="t12" idivf1="1" k1="0.000" periodicity1="3" phase1="0.0" phase2="0.0" k2="0.550" periodicity2="1" idivf2="1"/>
     <Proper smirks="[*:1]-[#6X4:2]-[#6X4;r3:3]-[*:4]" id="t13" idivf1="1" k1="0.000" periodicity1="1" phase1="0.0"/>
     <Proper smirks="[*:1]-[#6X4:2]-[#6X4;r3:3]-[#6X4;r3:4]" id="t14" idivf1="1" k1="1.0" periodicity1="3" phase1="0.0"/>
     <Proper smirks="[*:1]-[#6X4;r3:2]-@[#6X4;r3:3]-[*:4]" id="t15" idivf1="1" k1="0.000" periodicity1="2" phase1="0.0"/>
-    <Proper smirks="[#6X4;r3:1]-[#6X4;r3:2]-[#6X4;r3:3]-[*:4]" id="t16" idivf1="1" k1="3.000" periodicity1="2" phase1="0.0" periodicity2="1" phase2="0.0" idivf2="1" k2="2.700"/>
+    <Proper smirks="[#6X4;r3:1]-[#6X4;r3:2]-[#6X4;r3:3]-[*:4]" id="t16" idivf1="1" k1="3.000" periodicity1="2" phase1="0.0" phase2="0.0" k2="2.700" periodicity2="1" idivf2="1"/>
     <Proper smirks="[*:1]~[#6X3:2]-[#6X4:3]-[*:4]" id="t17" idivf1="1" k1="0.000" periodicity1="3" phase1="0.0"/>
-    <Proper smirks="[#1:1]-[#6X4:2]-[#6X3:3]=[#8X1:4]" id="t18" idivf1="1" k1="0.800" periodicity1="1" phase1="0.0" periodicity2="2" phase2="0.0" idivf2="1" k2="0.000" periodicity3="3" phase3="180.0" idivf3="1" k3="0.080"/>
-    <Proper smirks="[#1:1]-[#6X4:2]-[#6X3:3]=[#6X3:4]" id="t19" idivf1="1" k1="0.380" periodicity1="3" phase1="180.0" periodicity2="1" phase2="0.0" idivf2="1" k2="1.150" periodicity3="3" phase3="180.0" idivf3="1" k3="1.000"/>
+    <Proper smirks="[#1:1]-[#6X4:2]-[#6X3:3]=[#8X1:4]" id="t18" idivf1="1" k1="0.800" periodicity1="1" phase1="0.0" phase2="0.0" k2="0.000" periodicity2="2" idivf2="1" k3="0.080" periodicity3="3" idivf3="1" phase3="180.0"/>
+    <Proper smirks="[#1:1]-[#6X4:2]-[#6X3:3]=[#6X3:4]" id="t19" idivf1="1" k1="0.380" periodicity1="3" phase1="180.0" phase2="0.0" k2="1.150" periodicity2="1" idivf2="1" k3="1.000" periodicity3="3" idivf3="1" phase3="180.0"/>
     <Proper smirks="[*:1]-[#6X4:2]-[#6X3:3]=[*:4]" id="t20" idivf1="1" k1="0.000" periodicity1="2" phase1="0.0"/>
-    <Proper smirks="[#6X3:1]-[#6X4:2]-[#6X3:3]=[#6X3:4]" id="t21" idivf1="1" k1="0.450" periodicity1="3" phase1="0.0" periodicity2="2" phase2="180.0" idivf2="1" k2="0.250"/>
-    <Proper smirks="[#7X3:1]-[#6X4:2]-[#6X3:3]-[#7X3:4]" id="t22" idivf1="1" k1="1.700" periodicity1="1" phase1="180.0" periodicity2="2" phase2="180.0" idivf2="1" k2="2.000"/>
-    <Proper smirks="[#6X4:1]-[#6X4:2]-[#6X3:3]-[#7X3:4]" id="t23" idivf1="1" k1="0.100" periodicity1="4" phase1="0.0" periodicity2="2" phase2="0.0" idivf2="1" k2="0.070"/>
-    <Proper smirks="[#16X2,#16X1-1,#16X3+1:1]-[#6X3:2]-[#6X4:3]-[#1:4]" id="t24" idivf1="1" k1="0.260" periodicity1="2" phase1="0.0" periodicity2="1" phase2="180.0" idivf2="1" k2="0.350"/>
-    <Proper smirks="[#16X2,#16X1-1,#16X3+1:1]-[#6X3:2]-[#6X4:3]-[#7X4,#7X3:4]" id="t25" idivf1="1" k1="0.988" periodicity1="4" phase1="0.0" periodicity2="3" phase2="0.0" idivf2="1" k2="0.258" periodicity3="2" phase3="0.0" idivf3="1" k3="0.805" periodicity4="2" phase4="270.0" idivf4="1" k4="2.059" periodicity5="1" phase5="90.0" idivf5="1" k5="1.710"/>
-    <Proper smirks="[#16X2,#16X1-1,#16X3+1:1]-[#6X3:2]-[#6X4:3]-[#7X3$(*-[#6X3,#6X2]):4]" id="t26" idivf1="1" k1="0.285" periodicity1="4" phase1="270.0" periodicity2="3" phase2="0.0" idivf2="1" k2="0.669" periodicity3="2" phase3="180.0" idivf3="1" k3="0.310" periodicity4="2" phase4="270.0" idivf4="1" k4="0.548" periodicity5="1" phase5="270.0" idivf5="1" k5="0.263" periodicity6="1" phase6="0.0" idivf6="1" k6="0.222"/>
+    <Proper smirks="[#6X3:1]-[#6X4:2]-[#6X3:3]=[#6X3:4]" id="t21" idivf1="1" k1="0.450" periodicity1="3" phase1="0.0" phase2="180.0" k2="0.250" periodicity2="2" idivf2="1"/>
+    <Proper smirks="[#7X3:1]-[#6X4:2]-[#6X3:3]-[#7X3:4]" id="t22" idivf1="1" k1="1.700" periodicity1="1" phase1="180.0" phase2="180.0" k2="2.000" periodicity2="2" idivf2="1"/>
+    <Proper smirks="[#6X4:1]-[#6X4:2]-[#6X3:3]-[#7X3:4]" id="t23" idivf1="1" k1="0.100" periodicity1="4" phase1="0.0" phase2="0.0" k2="0.070" periodicity2="2" idivf2="1"/>
+    <Proper smirks="[#16X2,#16X1-1,#16X3+1:1]-[#6X3:2]-[#6X4:3]-[#1:4]" id="t24" idivf1="1" k1="0.260" periodicity1="2" phase1="0.0" phase2="180.0" k2="0.350" periodicity2="1" idivf2="1"/>
+    <Proper smirks="[#16X2,#16X1-1,#16X3+1:1]-[#6X3:2]-[#6X4:3]-[#7X4,#7X3:4]" id="t25" idivf1="1" k1="0.988" periodicity1="4" phase1="0.0" phase2="0.0" k2="0.258" periodicity2="3" idivf2="1" k3="0.805" periodicity3="2" idivf3="1" phase3="0.0" k4="2.059" phase4="270.0" idivf4="1" periodicity4="2" periodicity5="1" phase5="90.0" idivf5="1" k5="1.710"/>
+    <Proper smirks="[#16X2,#16X1-1,#16X3+1:1]-[#6X3:2]-[#6X4:3]-[#7X3$(*-[#6X3,#6X2]):4]" id="t26" idivf1="1" k1="0.285" periodicity1="4" phase1="270.0" phase2="0.0" k2="0.669" periodicity2="3" idivf2="1" k3="0.310" periodicity3="2" idivf3="1" phase3="180.0" k4="0.548" phase4="270.0" idivf4="1" periodicity4="2" periodicity5="1" phase5="270.0" idivf5="1" k5="0.263" k6="0.222" phase6="0.0" idivf6="1" periodicity6="1"/>
     <Proper smirks="[*:1]-[#6X4;r3:2]-[#6X3:3]~[*:4]" id="t27" idivf1="1" k1="0.000" periodicity1="1" phase1="0.0"/>
-    <Proper smirks="[#6X4:1]-[#6X4;r3:2]-[#6X3:3]~[#6X3:4]" id="t28" idivf1="1" k1="0.065" periodicity1="4" phase1="180.0" periodicity2="2" phase2="180.0" idivf2="1" k2="0.550"/>
-    <Proper smirks="[#1:1]-[#6X4;r3:2]-[#6X3:3]~[#6X3:4]" id="t29" idivf1="1" k1="0.050" periodicity1="4" phase1="180.0" periodicity2="3" phase2="0.0" idivf2="1" k2="0.150" periodicity3="2" phase3="180.0" idivf3="1" k3="0.150"/>
-    <Proper smirks="[#6X3:1]-[#6X4;r3:2]-[#6X3:3]-[#7X3:4]" id="t30" idivf1="1" k1="1.392" periodicity1="2" phase1="0.0" periodicity2="1" phase2="180.0" idivf2="1" k2="0.645" periodicity3="3" phase3="180.0" idivf3="1" k3="0.961"/>
-    <Proper smirks="[#6X3:1]-[#6X4;r3:2]-[#6X3:3]=[#8X1:4]" id="t31" idivf1="1" k1="3.174" periodicity1="2" phase1="180.0" periodicity2="1" phase2="180.0" idivf2="1" k2="0.277" periodicity3="3" phase3="180.0" idivf3="1" k3="0.514"/>
+    <Proper smirks="[#6X4:1]-[#6X4;r3:2]-[#6X3:3]~[#6X3:4]" id="t28" idivf1="1" k1="0.065" periodicity1="4" phase1="180.0" phase2="180.0" k2="0.550" periodicity2="2" idivf2="1"/>
+    <Proper smirks="[#1:1]-[#6X4;r3:2]-[#6X3:3]~[#6X3:4]" id="t29" idivf1="1" k1="0.050" periodicity1="4" phase1="180.0" phase2="0.0" k2="0.150" periodicity2="3" idivf2="1" k3="0.150" periodicity3="2" idivf3="1" phase3="180.0"/>
+    <Proper smirks="[#6X3:1]-[#6X4;r3:2]-[#6X3:3]-[#7X3:4]" id="t30" idivf1="1" k1="1.392" periodicity1="2" phase1="0.0" phase2="180.0" k2="0.645" periodicity2="1" idivf2="1" k3="0.961" periodicity3="3" idivf3="1" phase3="180.0"/>
+    <Proper smirks="[#6X3:1]-[#6X4;r3:2]-[#6X3:3]=[#8X1:4]" id="t31" idivf1="1" k1="3.174" periodicity1="2" phase1="180.0" phase2="180.0" k2="0.277" periodicity2="1" idivf2="1" k3="0.514" periodicity3="3" idivf3="1" phase3="180.0"/>
     <Proper smirks="[#6X3:1]-[#6X4;r3:2]-[#6X3:3]~[#6X3:4]" id="t32" idivf1="1" k1="0.128" periodicity1="2" phase1="180.0"/>
-    <Proper smirks="[#7X3:1]-[#6X4;r3:2]-[#6X3:3]~[#6X3:4]" id="t33" idivf1="1" k1="0.065" periodicity1="4" phase1="180.0" periodicity2="2" phase2="180.0" idivf2="1" k2="0.550"/>
-    <Proper smirks="[#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3:3]~[#6X3:4]" id="t34" idivf1="1" k1="0.050" periodicity1="4" phase1="180.0" periodicity2="3" phase2="0.0" idivf2="1" k2="0.250" periodicity3="2" phase3="180.0" idivf3="1" k3="0.010"/>
-    <Proper smirks="[#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3;r6:3]:[#6X3;r6:4]" id="t35" idivf1="1" k1="0.065" periodicity1="4" phase1="180.0" periodicity2="2" phase2="180.0" idivf2="1" k2="0.550"/>
-    <Proper smirks="[#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3;r5:3]-;@[#6X3;r5:4]" id="t36" idivf1="1" k1="0.050" periodicity1="4" phase1="180.0" periodicity2="3" phase2="0.0" idivf2="1" k2="0.250" periodicity3="2" phase3="180.0" idivf3="1" k3="0.010"/>
+    <Proper smirks="[#7X3:1]-[#6X4;r3:2]-[#6X3:3]~[#6X3:4]" id="t33" idivf1="1" k1="0.065" periodicity1="4" phase1="180.0" phase2="180.0" k2="0.550" periodicity2="2" idivf2="1"/>
+    <Proper smirks="[#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3:3]~[#6X3:4]" id="t34" idivf1="1" k1="0.050" periodicity1="4" phase1="180.0" phase2="0.0" k2="0.250" periodicity2="3" idivf2="1" k3="0.010" periodicity3="2" idivf3="1" phase3="180.0"/>
+    <Proper smirks="[#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3;r6:3]:[#6X3;r6:4]" id="t35" idivf1="1" k1="0.065" periodicity1="4" phase1="180.0" phase2="180.0" k2="0.550" periodicity2="2" idivf2="1"/>
+    <Proper smirks="[#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3;r5:3]-;@[#6X3;r5:4]" id="t36" idivf1="1" k1="0.050" periodicity1="4" phase1="180.0" phase2="0.0" k2="0.250" periodicity2="3" idivf2="1" k3="0.010" periodicity3="2" idivf3="1" phase3="180.0"/>
     <Proper smirks="[#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3;r5:3]=;@[#6X3;r5:4]" id="t37" idivf1="1" k1="0.300" periodicity1="1" phase1="180.0"/>
     <Proper smirks="[#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3:3]-[#6X4:4]" id="t38" idivf1="1" k1="0.000" periodicity1="1" phase1="0.0"/>
-    <Proper smirks="[#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3;r6:3]:[#7X2;r6:4]" id="t39" idivf1="1" k1="2.100" periodicity1="2" phase1="180.0" periodicity2="1" phase2="180.0" idivf2="1" k2="0.432" periodicity3="3" phase3="0.0" idivf3="1" k3="0.620"/>
-    <Proper smirks="[#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3:3]=[#7X2:4]" id="t40" idivf1="1" k1="0.300" periodicity1="3" phase1="0.0" periodicity2="2" phase2="180.0" idivf2="1" k2="0.950" periodicity3="1" phase3="180.0" idivf3="1" k3="0.275"/>
-    <Proper smirks="[#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3:3]-[#8X2:4]" id="t41" idivf1="1" k1="0.065" periodicity1="4" phase1="180.0" periodicity2="2" phase2="180.0" idivf2="1" k2="0.550"/>
+    <Proper smirks="[#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3;r6:3]:[#7X2;r6:4]" id="t39" idivf1="1" k1="2.100" periodicity1="2" phase1="180.0" phase2="180.0" k2="0.432" periodicity2="1" idivf2="1" k3="0.620" periodicity3="3" idivf3="1" phase3="0.0"/>
+    <Proper smirks="[#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3:3]=[#7X2:4]" id="t40" idivf1="1" k1="0.300" periodicity1="3" phase1="0.0" phase2="180.0" k2="0.950" periodicity2="2" idivf2="1" k3="0.275" periodicity3="1" idivf3="1" phase3="180.0"/>
+    <Proper smirks="[#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3:3]-[#8X2:4]" id="t41" idivf1="1" k1="0.065" periodicity1="4" phase1="180.0" phase2="180.0" k2="0.550" periodicity2="2" idivf2="1"/>
     <Proper smirks="[#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3:3]=[#8X1:4]" id="t42" idivf1="1" k1="2.400" periodicity1="2" phase1="320.0"/>
     <Proper smirks="[*:1]~[#6X3:2]-[#6X3:3]~[*:4]" id="t43" idivf1="1" k1="0.625" periodicity1="2" phase1="180.0"/>
     <Proper smirks="[*:1]~[#6X3:2]:[#6X3:3]~[*:4]" id="t44" idivf1="1" k1="3.625" periodicity1="2" phase1="180.0"/>
     <Proper smirks="[*:1]-,:[#6X3:2]=[#6X3:3]-,:[*:4]" id="t45" idivf1="1" k1="5.4" periodicity1="2" phase1="180.0"/>
-    <Proper smirks="[#6X4:1]-[#6X3:2]=[#6X3:3]-[#6X4:4]" id="t46" idivf1="1" k1="6.650" periodicity1="2" phase1="180.0" periodicity2="1" phase2="180.0" idivf2="1" k2="1.900"/>
+    <Proper smirks="[#6X4:1]-[#6X3:2]=[#6X3:3]-[#6X4:4]" id="t46" idivf1="1" k1="6.650" periodicity1="2" phase1="180.0" phase2="180.0" k2="1.900" periodicity2="1" idivf2="1"/>
     <Proper smirks="[*:1]~[#6X3:2]-[#6X3$(*=[#8,#16,#7]):3]~[*:4]" id="t47" idivf1="1" k1="0.250" periodicity1="2" phase1="180.0"/>
-    <Proper smirks="[#6X3:1]=[#6X3:2]-[#6X3:3]=[#8X1:4]" id="t48" idivf1="1" k1="2.175" periodicity1="2" phase1="180.0" periodicity2="3" phase2="0.0" idivf2="1" k2="0.300"/>
+    <Proper smirks="[#6X3:1]=[#6X3:2]-[#6X3:3]=[#8X1:4]" id="t48" idivf1="1" k1="2.175" periodicity1="2" phase1="180.0" phase2="0.0" k2="0.300" periodicity2="3" idivf2="1"/>
     <Proper smirks="[*:1]~[#7a:2]:[#6a:3]~[*:4]" id="t49" idivf1="1" k1="4.80" periodicity1="2" phase1="180."/>
     <Proper smirks="[*:1]-[#6X4:2]-[#7X4:3]-[*:4]" id="t50" idivf1="1" k1="0.156" periodicity1="3" phase1="0.0"/>
     <Proper smirks="[*:1]-[#6X4:2]-[#7X3:3]-[*:4]" id="t51" idivf1="1" k1="0.300" periodicity1="3" phase1="0.0"/>
-    <Proper smirks="[#6X4:1]-[#6X4:2]-[#7X4,#7X3:3]-[#6X4:4]" id="t52" idivf1="1" k1="0.300" periodicity1="3" phase1="0.0" periodicity2="2" phase2="180.0" idivf2="1" k2="0.480"/>
+    <Proper smirks="[#6X4:1]-[#6X4:2]-[#7X4,#7X3:3]-[#6X4:4]" id="t52" idivf1="1" k1="0.300" periodicity1="3" phase1="0.0" phase2="180.0" k2="0.480" periodicity2="2" idivf2="1"/>
     <Proper smirks="[*:1]-[#7X4,#7X3:2]-[#6X4;r3:3]-[*:4]" id="t53" idivf1="1" k1="1.000" periodicity1="3" phase1="0.0"/>
     <Proper smirks="[#1:1]-[#7X4,#7X3:2]-[#6X4;r3:3]-[*:4]" id="t54" idivf1="1" k1="0.000" periodicity1="1" phase1="0.0"/>
     <Proper smirks="[#1:1]-[#7X4,#7X3:2]-[#6X4;r3:3]-[#6X4;r3:4]" id="t55" idivf1="1" k1="2.700" periodicity1="1" phase1="0.0"/>
     <Proper smirks="[!1:1]-[#7X4,#7X3:2]-[#6X4;r3:3]-[*:4]" id="t56" idivf1="1" k1="0.156" periodicity1="3" phase1="0.0"/>
     <Proper smirks="[!#1:1]-[#7X4,#7X3:2]-[#6X4;r3:3]-[#6X4;r3:4]" id="t57" idivf1="1" k1="1.000" periodicity1="3" phase1="0.0"/>
     <Proper smirks="[*:1]-[#7X4:2]-[#6X3:3]~[*:4]" id="t58" idivf1="1" k1="0.000" periodicity1="1" phase1="0.0"/>
-    <Proper smirks="[*:1]-[#6X4:2]-[#7X3$(*~[#6X3,#6X2]):3]~[*:4]" id="t59" idivf1="1" k1="0.000" periodicity1="2" phase1="0.0" periodicity2="3" phase2="0.0" idivf2="1" k2="0.000"/>
+    <Proper smirks="[*:1]-[#6X4:2]-[#7X3$(*~[#6X3,#6X2]):3]~[*:4]" id="t59" idivf1="1" k1="0.000" periodicity1="2" phase1="0.0" phase2="0.0" k2="0.000" periodicity2="3" idivf2="1"/>
     <Proper smirks="[*:1]-[#6X4:2]-[#7X3$(*~[#8X1]):3]~[#8X1:4]" id="t60" idivf1="1" k1="0.000" periodicity1="3" phase1="0.0"/>
-    <Proper smirks="[#6X3:1]-[#7X3:2]-[#6X4:3]-[#6X3:4]" id="t61" idivf1="1" k1="0.850" periodicity1="2" phase1="180.0" periodicity2="1" phase2="0.0" idivf2="1" k2="0.800"/>
-    <Proper smirks="[#6X4:1]-[#6X4:2]-[#7X3:3]-[#6X3:4]=[#8,#16,#7]" id="t62" idivf1="1" k1="0.500" periodicity1="4" phase1="180.0" periodicity2="3" phase2="180.0" idivf2="1" k2="0.150" periodicity3="2" phase3="0.0" idivf3="1" k3="0.000" periodicity4="1" phase4="0.0" idivf4="1" k4="0.530"/>
-    <Proper smirks="[#8X2H0:1]-[#6X4:2]-[#7X3:3]-[#6X3:4]" id="t63" idivf1="1" k1="0.000" periodicity1="2" phase1="0.0" periodicity2="1" phase2="0.0" idivf2="1" k2="2.500"/>
-    <Proper smirks="[#6X3:1]-[#7X3:2]-[#6X4;r3:3]-[#6X4;r3:4]" id="t64" idivf1="1" k1="0.500" periodicity1="3" phase1="0.0" periodicity2="2" phase2="0.0" idivf2="1" k2="1.750" periodicity3="1" phase3="0.0" idivf3="1" k3="0.250"/>
+    <Proper smirks="[#6X3:1]-[#7X3:2]-[#6X4:3]-[#6X3:4]" id="t61" idivf1="1" k1="0.850" periodicity1="2" phase1="180.0" phase2="0.0" k2="0.800" periodicity2="1" idivf2="1"/>
+    <Proper smirks="[#6X4:1]-[#6X4:2]-[#7X3:3]-[#6X3:4]=[#8,#16,#7]" id="t62" idivf1="1" k1="0.500" periodicity1="4" phase1="180.0" phase2="180.0" k2="0.150" periodicity2="3" idivf2="1" k3="0.000" periodicity3="2" idivf3="1" phase3="0.0" k4="0.530" phase4="0.0" idivf4="1" periodicity4="1"/>
+    <Proper smirks="[#8X2H0:1]-[#6X4:2]-[#7X3:3]-[#6X3:4]" id="t63" idivf1="1" k1="0.000" periodicity1="2" phase1="0.0" phase2="0.0" k2="2.500" periodicity2="1" idivf2="1"/>
+    <Proper smirks="[#6X3:1]-[#7X3:2]-[#6X4;r3:3]-[#6X4;r3:4]" id="t64" idivf1="1" k1="0.500" periodicity1="3" phase1="0.0" phase2="0.0" k2="1.750" periodicity2="2" idivf2="1" k3="0.250" periodicity3="1" idivf3="1" phase3="0.0"/>
     <Proper smirks="[*:1]~[#7X2:2]-[#6X4:3]-[*:4]" id="t65" idivf1="1" k1="0.000" periodicity1="1" phase1="0.0"/>
     <Proper smirks="[#6X3:1]=[#7X2,#7X3+1:2]-[#6X4:3]-[#1:4]" id="t66" idivf1="1" k1="0.500" periodicity1="1" phase1="0.0"/>
     <Proper smirks="[#6X3:1]=[#7X2,#7X3+1:2]-[#6X4:3]-[#6X3,#6X4:4]" id="t67" idivf1="1" k1="1.000" periodicity1="1" phase1="0.0"/>
     <Proper smirks="[*:1]~[#7X3,#7X2-1:2]-[#6X3:3]~[*:4]" id="t68" idivf1="1" k1="1." periodicity1="2" phase1="180.0"/>
     <Proper smirks="[*:1]~[#7X3,#7X2-1:2]-!@[#6X3:3]~[*:4]" id="t69" idivf1="1" k1="0.625" periodicity1="2" phase1="180.0"/>
-    <Proper smirks="[#1:1]-[#7X3:2]-[#6X3:3]=[#8,#16,#7:4]" id="t70" idivf1="1" k1="2.500" periodicity1="2" phase1="180.0" periodicity2="1" phase2="0.0" idivf2="1" k2="2.000"/>
+    <Proper smirks="[#1:1]-[#7X3:2]-[#6X3:3]=[#8,#16,#7:4]" id="t70" idivf1="1" k1="2.500" periodicity1="2" phase1="180.0" phase2="0.0" k2="2.000" periodicity2="1" idivf2="1"/>
     <Proper smirks="[*:1]-[#7X3;r5:2]-@[#6X3;r5:3]~[*:4]" id="t71" idivf1="1" k1="1.40" periodicity1="2" phase1="180.0"/>
     <Proper smirks="[#8X1:1]~[#7X3:2]~[#6X3:3]~[*:4]" id="t72" idivf1="1" k1="3.600" periodicity1="2" phase1="180.0"/>
     <Proper smirks="[*:1]=[#7X2,#7X3+1:2]-[#6X3:3]-[*:4]" id="t73" idivf1="1" k1="0.0" periodicity1="2" phase1="180.0"/>
@@ -224,23 +224,23 @@
     <Proper smirks="[#7X1:1]~[#7X2:2]-[#6X4:3]-[#6X3:4]" id="t82" idivf1="1" k1="0.000" periodicity1="2" phase1="0.0"/>
     <Proper smirks="[#7X1:1]~[#7X2:2]-[#6X4:3]~[#1:4]" id="t83" idivf1="1" k1="0.000" periodicity1="2" phase1="0.0"/>
     <Proper smirks="[*:1]-[#6X4:2]-[#8X2:3]-[#1:4]" id="t84" idivf1="3" k1="0.500" periodicity1="3" phase1="0.0"/>
-    <Proper smirks="[#6X4:1]-[#6X4:2]-[#8X2H1:3]-[#1:4]" id="t85" idivf1="1" k1="0.160" periodicity1="3" phase1="0.0" periodicity2="1" phase2="0.0" idivf2="1" k2="0.250"/>
+    <Proper smirks="[#6X4:1]-[#6X4:2]-[#8X2H1:3]-[#1:4]" id="t85" idivf1="1" k1="0.160" periodicity1="3" phase1="0.0" phase2="0.0" k2="0.250" periodicity2="1" idivf2="1"/>
     <Proper smirks="[*:1]-[#6X4:2]-[#8X2H0:3]-[*:4]" id="t86" idivf1="3" k1="1.15" periodicity1="3" phase1="0.0"/>
-    <Proper smirks="[#6X4:1]-[#6X4:2]-[#8X2H0:3]-[#6X4:4]" id="t87" idivf1="1" k1="0.383" periodicity1="3" phase1="0.0" periodicity2="2" phase2="180.0" idivf2="1" k2="0.100"/>
-    <Proper smirks="[#6X4:1]-[#6X4:2]-[#8X2:3]-[#6X3:4]" id="t88" idivf1="1" k1="0.383" periodicity1="3" phase1="0.0" periodicity2="1" phase2="180.0" idivf2="1" k2="0.800"/>
-    <Proper smirks="[#6X4:1]-[#8X2:2]-[#6X4:3]-[#8X2:4]" id="t89" idivf1="1" k1="0.100" periodicity1="3" phase1="0.0" periodicity2="2" phase2="180.0" idivf2="1" k2="0.850" periodicity3="1" phase3="180.0" idivf3="1" k3="1.350"/>
-    <Proper smirks="[#6X4:1]-[#8X2:2]-[#6X4:3]-[#7X3:4]" id="t90" idivf1="1" k1="0.383" periodicity1="3" phase1="0.0" periodicity2="2" phase2="0.0" idivf2="1" k2="0.650"/>
+    <Proper smirks="[#6X4:1]-[#6X4:2]-[#8X2H0:3]-[#6X4:4]" id="t87" idivf1="1" k1="0.383" periodicity1="3" phase1="0.0" phase2="180.0" k2="0.100" periodicity2="2" idivf2="1"/>
+    <Proper smirks="[#6X4:1]-[#6X4:2]-[#8X2:3]-[#6X3:4]" id="t88" idivf1="1" k1="0.383" periodicity1="3" phase1="0.0" phase2="180.0" k2="0.800" periodicity2="1" idivf2="1"/>
+    <Proper smirks="[#6X4:1]-[#8X2:2]-[#6X4:3]-[#8X2:4]" id="t89" idivf1="1" k1="0.100" periodicity1="3" phase1="0.0" phase2="180.0" k2="0.850" periodicity2="2" idivf2="1" k3="1.350" periodicity3="1" idivf3="1" phase3="180.0"/>
+    <Proper smirks="[#6X4:1]-[#8X2:2]-[#6X4:3]-[#7X3:4]" id="t90" idivf1="1" k1="0.383" periodicity1="3" phase1="0.0" phase2="0.0" k2="0.650" periodicity2="2" idivf2="1"/>
     <Proper smirks="[#6X3:1]-[#8X2:2]-[#6X4;r3:3]-@[#6X4;r3:4]" id="t91" idivf1="1" k1="0.000" periodicity1="1" phase1="0.0"/>
     <Proper smirks="[#6X3:1]-[#8X2:2]-[#6X4;r3:3]-[#1:4]" id="t92" idivf1="1" k1="0.000" periodicity1="1" phase1="0.0"/>
-    <Proper smirks="[#1:1]-[#8X2:2]-[#6X4;r3:3]-[#1:4]" id="t93" idivf1="1" k1="0.400" periodicity1="3" phase1="0.0" periodicity2="2" phase2="0.0" idivf2="1" k2="0.500" periodicity3="1" phase3="0.0" idivf3="1" k3="0.700"/>
-    <Proper smirks="[#1:1]-[#8X2:2]-[#6X4;r3:3]-[#6X4:4]" id="t94" idivf1="1" k1="0.400" periodicity1="3" phase1="0.0" periodicity2="2" phase2="0.0" idivf2="1" k2="0.500" periodicity3="1" phase3="0.0" idivf3="1" k3="0.700"/>
-    <Proper smirks="[#1:1]-[#8X2:2]-[#6X4;r3:3]-[#6X4;r3:4]" id="t95" idivf1="1" k1="0.400" periodicity1="3" phase1="0.0" periodicity2="2" phase2="0.0" idivf2="1" k2="0.500" periodicity3="1" phase3="0.0" idivf3="1" k3="0.700"/>
+    <Proper smirks="[#1:1]-[#8X2:2]-[#6X4;r3:3]-[#1:4]" id="t93" idivf1="1" k1="0.400" periodicity1="3" phase1="0.0" phase2="0.0" k2="0.500" periodicity2="2" idivf2="1" k3="0.700" periodicity3="1" idivf3="1" phase3="0.0"/>
+    <Proper smirks="[#1:1]-[#8X2:2]-[#6X4;r3:3]-[#6X4:4]" id="t94" idivf1="1" k1="0.400" periodicity1="3" phase1="0.0" phase2="0.0" k2="0.500" periodicity2="2" idivf2="1" k3="0.700" periodicity3="1" idivf3="1" phase3="0.0"/>
+    <Proper smirks="[#1:1]-[#8X2:2]-[#6X4;r3:3]-[#6X4;r3:4]" id="t95" idivf1="1" k1="0.400" periodicity1="3" phase1="0.0" phase2="0.0" k2="0.500" periodicity2="2" idivf2="1" k3="0.700" periodicity3="1" idivf3="1" phase3="0.0"/>
     <Proper smirks="[*:1]~[#6X3:2]-[#8X2:3]-[*:4]" id="t96" idivf1="1" k1="1.050" periodicity1="2" phase1="180.0"/>
     <Proper smirks="[*:1]~[#6X3:2]-[#8X2:3]-[#1:4]" id="t97" idivf1="1" k1="0.900" periodicity1="2" phase1="180.0"/>
     <Proper smirks="[*:1]~[#6X3:2](=[#8,#16,#7])-[#8X2H0:3]-[*:4]" id="t98" idivf1="1" k1="2.700" periodicity1="2" phase1="180.0"/>
     <Proper smirks="[*:1]~[#6X3:2](=[#8,#16,#7])-[#8:3]-[#1:4]" id="t99" idivf1="1" k1="2.300" periodicity1="2" phase1="180.0"/>
-    <Proper smirks="[#1:1]-[#8X2:2]-[#6X3:3]=[#8X1:4]" id="t100" idivf1="1" k1="2.300" periodicity1="2" phase1="180.0" periodicity2="1" phase2="0.0" idivf2="1" k2="1.900"/>
-    <Proper smirks="[#8,#16,#7:1]=[#6X3:2]-[#8X2H0:3]-[#6X4:4]" id="t101" idivf1="1" k1="2.700" periodicity1="2" phase1="180.0" periodicity2="1" phase2="180.0" idivf2="1" k2="1.400"/>
+    <Proper smirks="[#1:1]-[#8X2:2]-[#6X3:3]=[#8X1:4]" id="t100" idivf1="1" k1="2.300" periodicity1="2" phase1="180.0" phase2="0.0" k2="1.900" periodicity2="1" idivf2="1"/>
+    <Proper smirks="[#8,#16,#7:1]=[#6X3:2]-[#8X2H0:3]-[#6X4:4]" id="t101" idivf1="1" k1="2.700" periodicity1="2" phase1="180.0" phase2="180.0" k2="1.400" periodicity2="1" idivf2="1"/>
     <Proper smirks="[#1:1]-[#8X2H1:2]-@[#6X3:3]~[*:4]" id="t102" idivf1="1" k1="2.500" periodicity1="2" phase1="180.0"/>
     <Proper smirks="[*:1]-[#8X2+1:2]=[#6X3:3]-[*:4]" id="t103" idivf1="1" k1="3." periodicity1="2" phase1="180.0"/>
     <Proper smirks="[*:1]=[#8X2+1:2]-[#6:3]~[*:4]" id="t104" idivf1="1" k1="0.5" periodicity1="2" phase1="180.0"/>
@@ -261,9 +261,9 @@
     <Proper smirks="[*:1]-[#8X2r5:2]-;@[#7X3r5:3]~[*:4]" id="t119" idivf1="1" k1="0.000" periodicity1="1" phase1="0.0"/>
     <Proper smirks="[*:1]-[#8X2r5:2]-;@[#7X2r5:3]~[*:4]" id="t120" idivf1="1" k1="0.000" periodicity1="1" phase1="0.0"/>
     <Proper smirks="[*:1]-[#7X4,#7X3:2]-[#7X4,#7X3:3]-[*:4]" id="t121" idivf1="1" k1="0." periodicity1="3" phase1="0.0"/>
-    <Proper smirks="[#1:1]-[#7X4,#7X3:2]-[#7X4,#7X3:3]-[#1:4]" id="t122" idivf1="1" k1="0.125" periodicity1="3" phase1="0.0" periodicity2="2" phase2="0.0" idivf2="1" k2="1.875" periodicity3="1" phase3="0.0" idivf3="1" k3="0.750"/>
-    <Proper smirks="[#6X4:1]-[#7X4,#7X3:2]-[#7X4,#7X3:3]-[#1:4]" id="t123" idivf1="1" k1="0.400" periodicity1="3" phase1="0.0" periodicity2="2" phase2="0.0" idivf2="1" k2="2.150" periodicity3="1" phase3="0.0" idivf3="1" k3="1.200"/>
-    <Proper smirks="[#6X4:1]-[#7X4,#7X3:2]-[#7X4,#7X3:3]-[#6X4:4]" id="t124" idivf1="1" k1="0.375" periodicity1="3" phase1="0.0" periodicity2="2" phase2="0.0" idivf2="1" k2="2.125" periodicity3="1" phase3="0.0" idivf3="1" k3="1.500"/>
+    <Proper smirks="[#1:1]-[#7X4,#7X3:2]-[#7X4,#7X3:3]-[#1:4]" id="t122" idivf1="1" k1="0.125" periodicity1="3" phase1="0.0" phase2="0.0" k2="1.875" periodicity2="2" idivf2="1" k3="0.750" periodicity3="1" idivf3="1" phase3="0.0"/>
+    <Proper smirks="[#6X4:1]-[#7X4,#7X3:2]-[#7X4,#7X3:3]-[#1:4]" id="t123" idivf1="1" k1="0.400" periodicity1="3" phase1="0.0" phase2="0.0" k2="2.150" periodicity2="2" idivf2="1" k3="1.200" periodicity3="1" idivf3="1" phase3="0.0"/>
+    <Proper smirks="[#6X4:1]-[#7X4,#7X3:2]-[#7X4,#7X3:3]-[#6X4:4]" id="t124" idivf1="1" k1="0.375" periodicity1="3" phase1="0.0" phase2="0.0" k2="2.125" periodicity2="2" idivf2="1" k3="1.500" periodicity3="1" idivf3="1" phase3="0.0"/>
     <Proper smirks="[*:1]-[#7X4,#7X3:2]-[#7X3$(*~[#6X3,#6X2]):3]~[*:4]" id="t125" idivf1="1" k1="0.000" periodicity1="1" phase1="0.0"/>
     <Proper smirks="[*:1]-[#7X3$(*-[#6X3,#6X2]):2]-[#7X3$(*-[#6X3,#6X2]):3]-[*:4]" id="t126" idivf1="1" k1="0.000" periodicity1="1" phase1="0.0"/>
     <Proper smirks="[*:1]-[#7X3$(*-[#6X3,#6X2])r5:2]-@[#7X3$(*-[#6X3,#6X2])r5:3]~[*:4]" id="t127" idivf1="1" k1="3.600" periodicity1="2" phase1="180.0"/>
@@ -276,24 +276,24 @@
     <Proper smirks="[*:1]~[#16X4,#16X3+0:2]-[#7:3]~[*:4]" id="t134" idivf1="1" k1="0.000" periodicity1="1" phase1="0.0"/>
     <Proper smirks="[#6X4:1]-[#16X4,#16X3+0:2]-[#7X4,#7X3:3]-[#1:4]" id="t135" idivf1="1" k1="0.000" periodicity1="1" phase1="0.0"/>
     <Proper smirks="[#6X3:1]-[#16X4,#16X3+0:2]-[#7X4,#7X3:3]-[#1:4]" id="t136" idivf1="1" k1="0.500" periodicity1="3" phase1="0.0"/>
-    <Proper smirks="[#6X4:1]-[#16X4,#16X3+0:2]-[#7X4,#7X3:3]-[#6X4:4]" id="t137" idivf1="1" k1="2.500" periodicity1="1" phase1="0.0" periodicity2="3" phase2="0.0" idivf2="1" k2="0.750"/>
-    <Proper smirks="[#6X3:1]-[#16X4,#16X3+0:2]-[#7X4,#7X3:3]-[#6X4:4]" id="t138" idivf1="1" k1="0.500" periodicity1="3" phase1="0.0" periodicity2="2" phase2="0.0" idivf2="1" k2="1.750" periodicity3="1" phase3="0.0" idivf3="1" k3="1.500"/>
-    <Proper smirks="[#8X1:1]~[#16X4,#16X3+0:2]-[#7X4,#7X3:3]-[#1:4]" id="t139" idivf1="1" k1="1.000" periodicity1="1" phase1="180.0" periodicity2="3" phase2="0.0" idivf2="1" k2="0.250"/>
-    <Proper smirks="[#8X1:1]~[#16X4,#16X3+0:2]-[#7X4,#7X3:3]-[#6X4:4]" id="t140" idivf1="1" k1="0.200" periodicity1="3" phase1="0.0" periodicity2="2" phase2="180.0" idivf2="1" k2="0.300" periodicity3="1" phase3="0.0" idivf3="1" k3="0.700"/>
-    <Proper smirks="[#6X3:1]-[#16X4,#16X3+0:2]-[#7X3:3]-[#6X3:4]" id="t141" idivf1="1" k1="0.500" periodicity1="3" phase1="0.0" periodicity2="2" phase2="0.0" idivf2="1" k2="1.750" periodicity3="1" phase3="0.0" idivf3="1" k3="1.500"/>
-    <Proper smirks="[#6X4:1]-[#16X4,#16X3+0:2]-[#7X3:3]-[#6X3:4]" id="t142" idivf1="1" k1="0.500" periodicity1="3" phase1="90.0" periodicity2="2" phase2="0.0" idivf2="1" k2="1.375"/>
+    <Proper smirks="[#6X4:1]-[#16X4,#16X3+0:2]-[#7X4,#7X3:3]-[#6X4:4]" id="t137" idivf1="1" k1="2.500" periodicity1="1" phase1="0.0" phase2="0.0" k2="0.750" periodicity2="3" idivf2="1"/>
+    <Proper smirks="[#6X3:1]-[#16X4,#16X3+0:2]-[#7X4,#7X3:3]-[#6X4:4]" id="t138" idivf1="1" k1="0.500" periodicity1="3" phase1="0.0" phase2="0.0" k2="1.750" periodicity2="2" idivf2="1" k3="1.500" periodicity3="1" idivf3="1" phase3="0.0"/>
+    <Proper smirks="[#8X1:1]~[#16X4,#16X3+0:2]-[#7X4,#7X3:3]-[#1:4]" id="t139" idivf1="1" k1="1.000" periodicity1="1" phase1="180.0" phase2="0.0" k2="0.250" periodicity2="3" idivf2="1"/>
+    <Proper smirks="[#8X1:1]~[#16X4,#16X3+0:2]-[#7X4,#7X3:3]-[#6X4:4]" id="t140" idivf1="1" k1="0.200" periodicity1="3" phase1="0.0" phase2="180.0" k2="0.300" periodicity2="2" idivf2="1" k3="0.700" periodicity3="1" idivf3="1" phase3="0.0"/>
+    <Proper smirks="[#6X3:1]-[#16X4,#16X3+0:2]-[#7X3:3]-[#6X3:4]" id="t141" idivf1="1" k1="0.500" periodicity1="3" phase1="0.0" phase2="0.0" k2="1.750" periodicity2="2" idivf2="1" k3="1.500" periodicity3="1" idivf3="1" phase3="0.0"/>
+    <Proper smirks="[#6X4:1]-[#16X4,#16X3+0:2]-[#7X3:3]-[#6X3:4]" id="t142" idivf1="1" k1="0.500" periodicity1="3" phase1="90.0" phase2="0.0" k2="1.375" periodicity2="2" idivf2="1"/>
     <Proper smirks="[#8X1:1]~[#16X4,#16X3+0:2]-[#7X3:3]-[#6X3:4]" id="t143" idivf1="1" k1="0.750" periodicity1="1" phase1="0.0"/>
     <Proper smirks="[#8X1:1]~[#16X4,#16X3+0:2]-[#7X3:3]-[#7X2:4]" id="t144" idivf1="1" k1="0.000" periodicity1="1" phase1="0.0"/>
     <Proper smirks="[*:1]~[#16X4,#16X3+0:2]=,:[#7X2:3]-,:[*:4]" id="t145" idivf1="1" k1="0." periodicity1="1" phase1="0.0"/>
-    <Proper smirks="[#6X4:1]-[#16X4,#16X3+0:2]-[#7X2:3]~[#6X3:4]" id="t146" idivf1="1" k1="0.040" periodicity1="6" phase1="0.0" periodicity2="5" phase2="0.0" idivf2="1" k2="0.407" periodicity3="4" phase3="0.0" idivf3="1" k3="0.013" periodicity4="3" phase4="0.0" idivf4="1" k4="0.018" periodicity5="2" phase5="180.0" idivf5="1" k5="1.329" periodicity6="1" phase6="0.0" idivf6="1" k6="0.927"/>
-    <Proper smirks="[#8X1:1]~[#16X4,#16X3+0:2]-[#7X2:3]~[#6X3:4]" id="t147" idivf1="1" k1="0.071" periodicity1="6" phase1="0.0" periodicity2="5" phase2="0.0" idivf2="1" k2="0.697" periodicity3="4" phase3="180.0" idivf3="1" k3="0.208" periodicity4="2" phase4="180.0" idivf4="1" k4="3.931" periodicity5="3" phase5="180.0" idivf5="1" k5="1.940" periodicity6="1" phase6="0.0" idivf6="1" k6="2.448"/>
+    <Proper smirks="[#6X4:1]-[#16X4,#16X3+0:2]-[#7X2:3]~[#6X3:4]" id="t146" idivf1="1" k1="0.040" periodicity1="6" phase1="0.0" phase2="0.0" k2="0.407" periodicity2="5" idivf2="1" k3="0.013" periodicity3="4" idivf3="1" phase3="0.0" k4="0.018" phase4="0.0" idivf4="1" periodicity4="3" periodicity5="2" phase5="180.0" idivf5="1" k5="1.329" k6="0.927" phase6="0.0" idivf6="1" periodicity6="1"/>
+    <Proper smirks="[#8X1:1]~[#16X4,#16X3+0:2]-[#7X2:3]~[#6X3:4]" id="t147" idivf1="1" k1="0.071" periodicity1="6" phase1="0.0" phase2="0.0" k2="0.697" periodicity2="5" idivf2="1" k3="0.208" periodicity3="4" idivf3="1" phase3="180.0" k4="3.931" phase4="180.0" idivf4="1" periodicity4="2" periodicity5="3" phase5="180.0" idivf5="1" k5="1.940" k6="2.448" phase6="0.0" idivf6="1" periodicity6="1"/>
     <Proper smirks="[*:1]~[#16X4,#16X3+0:2]-[#8X2:3]-[*:4]" id="t148" idivf1="1" k1="0.000" periodicity1="1" phase1="0.0"/>
-    <Proper smirks="[*:1]-[#16X2,#16X3+1:2]-[#16X2,#16X3+1:3]-[*:4]" id="t149" idivf1="1" k1="3.500" periodicity1="2" phase1="0.0" periodicity2="3" phase2="0.0" idivf2="1" k2="0.600"/>
+    <Proper smirks="[*:1]-[#16X2,#16X3+1:2]-[#16X2,#16X3+1:3]-[*:4]" id="t149" idivf1="1" k1="3.500" periodicity1="2" phase1="0.0" phase2="0.0" k2="0.600" periodicity2="3" idivf2="1"/>
     <Proper smirks="[*:1]-[#8X2:2]-[#15:3]~[*:4]" id="t150" idivf1="1" k1="0.750" periodicity1="3" phase1="0.0"/>
-    <Proper smirks="[#8X2:1]-[#15:2]-[#8X2:3]-[#6X4:4]" id="t151" idivf1="1" k1="0.250" periodicity1="3" phase1="0.0" periodicity2="2" phase2="0.0" idivf2="1" k2="1.200"/>
+    <Proper smirks="[#8X2:1]-[#15:2]-[#8X2:3]-[#6X4:4]" id="t151" idivf1="1" k1="0.250" periodicity1="3" phase1="0.0" phase2="0.0" k2="1.200" periodicity2="2" idivf2="1"/>
     <Proper smirks="[*:1]~[#7X3:2]-[#15:3]~[*:4]" id="t152" idivf1="1" k1="2.5" periodicity1="2" phase1="180.000"/>
     <Proper smirks="[*:1]~[#7X4:2]-[#15:3]~[*:4]" id="t153" idivf1="1" k1="0.1" periodicity1="3" phase1="0.000"/>
-    <Proper smirks="[*:1]-[#7:2]-[#15:3]=[*:4]" id="t154" idivf1="1" k1="3.000" periodicity1="2" phase1="180.0" periodicity2="3" phase2="0.0" idivf2="1" k2="2.300"/>
+    <Proper smirks="[*:1]-[#7:2]-[#15:3]=[*:4]" id="t154" idivf1="1" k1="3.000" periodicity1="2" phase1="180.0" phase2="0.0" k2="2.300" periodicity2="3" idivf2="1"/>
     <Proper smirks="[#6X3:1]-[#7:2]-[#15:3]=[*:4]" id="t155" idivf1="1" k1="2.300" periodicity1="1" phase1="0.0"/>
     <Proper smirks="[*:1]-[*:2]#[*:3]-[*:4]" id="t156" idivf1="1" k1="0.000" periodicity1="1" phase1="0.0"/>
     <Proper smirks="[*:1]~[*:2]-[*:3]#[*:4]" id="t157" idivf1="1" k1="0.000" periodicity1="1" phase1="0.0"/>